2-propanol, 1,1'-[(4-methylphenyl)imino]bis- (CED0173052)

Record Information

Version

1.0

Creation Date

2016-05-19 03:50:43 UTC

Update Date

2026-08-19 02:27:13 UTC

SynCED ID

CED0173052

Secondary Accession Numbers

CHEM012166

Identification

Common Name

2-propanol, 1,1'-[(4-methylphenyl)imino]bis-

Class

Small Molecule

Description

2-propanol, 1,1'-[(4-methylphenyl)imino]bis- (C13H21NO2) is an organic compound with an average molecular weight of 223.32 g/mol. 2-propanol, 1,1'-[(4-methylphenyl)imino]bis- belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been found in or released from one recorded source: drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁NO₂

Average Molecular Mass

223.316 g/mol

Monoisotopic Mass

223.157 g/mol

CAS Registry Number

38668-48-3

IUPAC Name

1-[(2-hydroxypropyl)(4-methylphenyl)amino]propan-2-ol

Traditional Name

1-[(2-hydroxypropyl)(4-methylphenyl)amino]propan-2-ol

SMILES

CC(O)CN(CC(C)O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3

InChI Key

JFZVSHAMRZPOPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Aminotoluenes

Alternative Parents

Substituents

Tertiary aliphatic/aromatic amine
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.05	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	2.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.95 m³·mol⁻¹	ChemAxon
Polarizability	25.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-0090000000-97ca7bce76299456d827	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4u-4490000000-f26419d728b6d38af759	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052g-9700000000-cf3ca476cbf625927647	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0190000000-53ab913741ae5a5661ee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0229-0690000000-3f443e53ca64d5d576d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5900000000-74b7d497c382c7fa7d1f	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2513.0 Log mg/kg [1400:4500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.313 Statistical Significance 0.1312 Supporting Reference Compounds 562 E-value 1021.77
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.286 Low confidence Statistical Significance 0.0189 Supporting Reference Compounds 105 E-value 147.213
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.313 Statistical Significance 0.1302 Supporting Reference Compounds 229 E-value 1013.44
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	P70531	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.245 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.289 Low confidence Statistical Significance 0.1661 Supporting Reference Compounds 296 E-value 1293.39
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.0562
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.255 Low confidence Statistical Significance 0.7876 Supporting Reference Compounds 1498 E-value 6131.33
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.262 Low confidence Statistical Significance 0.2626 Supporting Reference Compounds 372 E-value 2044.09
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.286 Low confidence Statistical Significance 0.2649 Supporting Reference Compounds 340 E-value 2062.3
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.333 Statistical Significance 0.2798 Supporting Reference Compounds 292 E-value 2178.45
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.286 Low confidence Statistical Significance 0.547 Supporting Reference Compounds 823 E-value 4258.59
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.286 Low confidence Statistical Significance 0.3376 Supporting Reference Compounds 376 E-value 2628.11
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.273 Low confidence Statistical Significance 0.3496 Supporting Reference Compounds 425 E-value 2721.45
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.244 Low confidence Statistical Significance 0.4077 Supporting Reference Compounds 451 E-value 3173.6
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.245 Low confidence Statistical Significance 0.2992 Supporting Reference Compounds 258 E-value 2329.33
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.239 Low confidence Statistical Significance 0.0238 Supporting Reference Compounds 48 E-value 185.593
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.286 Low confidence Statistical Significance 0.5572 Supporting Reference Compounds 686 E-value 4338.15
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.239 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 37 E-value 162.549
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.281 Low confidence Statistical Significance 0.2026 Supporting Reference Compounds 215 E-value 1577.54
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.239 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 16 E-value 30.3612
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.246 Low confidence Statistical Significance 0.8432 Supporting Reference Compounds 1245 E-value 6563.94
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.333 Statistical Significance 0.4012 Supporting Reference Compounds 400 E-value 3123.08
Click to view 3D structure	Actin nucleation-promoting factor WASL	O08816	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.4559
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.255 Low confidence Statistical Significance 0.4565 Supporting Reference Compounds 385 E-value 3553.82
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.255 Low confidence Statistical Significance 0.4444 Supporting Reference Compounds 373 E-value 3459.93