N,N-Dimethylaminoisopropanol (CED0121912)

Record Information

Version

1.0

Creation Date

2016-05-19 03:00:57 UTC

Update Date

2026-08-22 21:02:54 UTC

Accession Number

CHEM009242

Identification

Common Name

N,N-Dimethylaminoisopropanol

Class

Small Molecule

Description

N,N-Dimethylaminoisopropanol is an organic nitrogen compound with the chemical formula C5H13NO and an average molecular weight of 103.17 g/mol. N,N-Dimethylaminoisopropanol belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. Industrially, the compound is utilized as a pH regulating agent. This substance has been identified in seven recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, discharge lamps, emergency protective devices, and superconductive or hyperconductive conductors cables or transmission lines. It has also been detected in drinking water and water supply, as well as in indoor air, dust, and atmospheric transport. Additionally, it is associated with building and construction materials, specifically ladders. Recorded exposure routes for N,N-Dimethylaminoisopropanol include oral intake and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Dimethylaminopropan-1-ol	MeSH
Dimethylaminopropanol	MeSH

Chemical Formula

C₅H₁₃NO

Average Molecular Mass

103.165 g/mol

Monoisotopic Mass

103.100 g/mol

CAS Registry Number

108-16-7

IUPAC Name

3-(dimethylamino)propan-1-ol

Traditional Name

1-propanol, 3-(dimethylamino)-

SMILES

CN(C)CCCO

InChI Identifier

InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3

InChI Key

PYSGFFTXMUWEOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,3-aminoalcohols

Alternative Parents

Substituents

1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1180 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.44	ChemAxon
logS	1.06	ALOGPS
pKa (Strongest Acidic)	15.93	ChemAxon
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.15 m³·mol⁻¹	ChemAxon
Polarizability	12.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-9600000000-9081bd915de5be3b17dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9100000000-15c24386938fbbb6463d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-9000000000-a9ccd729e2695bb931f1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-42bc7898d75a297e7dff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-9500000000-71af70ff82cf4015241f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-3bc41609f1b40abec676	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1772.0	Log mg/kg	[1000:3200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
498	Ladders	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	484.767
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	1732.92
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	1378.09
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	3147.76
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	2392.15
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	3444.05
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	3571.33
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2661.98
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	2160.78
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	2700.59
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	1302.34
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	592.433
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	4151.93
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6125.57
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	3273.33
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	2414.34
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	3191.35
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2754.62
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	2538.97
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	4612.33
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	3539.65
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	3190.65
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	6787.13
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	3068.43
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	3945.09