1-Propanamine, 3-(isodecyloxy)- (CED0173998)

Record Information

Version

1.0

Creation Date

2016-05-19 03:42:36 UTC

Update Date

2026-08-19 03:07:45 UTC

Accession Number

CHEM011656

Identification

Common Name

1-Propanamine, 3-(isodecyloxy)-

Class

Small Molecule

Description

1-Propanamine, 3-(isodecyloxy)- is an organic compound with the formula C13H29NO and an average molecular weight of 215.38 g/mol. 1-Propanamine, 3-(isodecyloxy)- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from one recorded source: drinking water & water supply (drinking water). 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

C₁₃H₂₉NO

Average Molecular Mass

215.381 g/mol

Monoisotopic Mass

215.225 g/mol

CAS Registry Number

30113-45-2

IUPAC Name

3-[(8-methylnonyl)oxy]propan-1-amine

Traditional Name

3-[(8-methylnonyl)oxy]propan-1-amine

SMILES

CC(C)CCCCCCCOCCCN

InChI Identifier

InChI=1S/C13H29NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-12,14H2,1-2H3

InChI Key

DHIBIUNZWFPELU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
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	0.0022 g/L	ALOGPS
logP	4.46	ALOGPS
logP	3.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	67.25 m³·mol⁻¹	ChemAxon
Polarizability	29.33 Å³	ChemAxon
Number of Rings	0	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	splash10-014j-2980000000-4a49958ea1a0d71751a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9610000000-72946d94eb33dceea5b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-c399128789513cab6307	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1190000000-87259bf88df1851675cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-9780000000-8c34a709ddb226d0f0b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9500000000-0c09671cbcc948125e9c	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
627.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	0.0778492
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	6.77288
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	4.98235
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	66.094
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	19.0731
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	1297.36
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	6.69503
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2130.34
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	1108.96
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	36.1999
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	1130.21
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1498.52
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	1099.85
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1404.48
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	109.923
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	5.29375
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	17.2047
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	2218.31
Click to view 3D structure	Lys-gingipain	B2RLK2	Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)	Predicted (SEA)	120.9
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	86.9576
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	2388.8
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	2025.87
Click to view 3D structure	Pro-cathepsin H	P09668	Humans	Predicted (SEA)	447.555
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	10.5096