ContaminantDB: 4-Morpholinepropanamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:09:14 UTC

Update Date

2016-11-09 01:14:03 UTC

Accession Number

CHEM009678

Identification

Common Name

4-Morpholinepropanamine

Class

Small Molecule

Description

A member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Amino-3-morpholinopropane	ChEBI
3-(4-Morpholinyl)-1-propanamine	ChEBI
3-Morpholinopropan-1-amine	ChEBI
4-(3-Aminopropyl)-morpholine	ChEBI
4-Morpholinepropylamine	ChEBI
N-(3-Aminopropyl)morpholine	ChEBI

Chemical Formula

C₇H₁₆N₂O

Average Molecular Mass

144.215 g/mol

Monoisotopic Mass

144.126 g/mol

CAS Registry Number

123-00-2

IUPAC Name

3-(morpholin-4-yl)propan-1-amine

Traditional Name

4-morpholinepropanamine

SMILES

NCCCN1CCOCC1

InChI Identifier

InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2

InChI Key

UIKUBYKUYUSRSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

primary amino compound (CHEBI:86554 )
morpholines (CHEBI:86554 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	599 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.77	ChemAxon
logS	0.62	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.88 m³·mol⁻¹	ChemAxon
Polarizability	16.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0imi-3900000000-37bd3da120ddce195509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-cb8c10f3fa2a2deb3354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-180e88c6323e495b1391	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5b6937f6d78b67996e7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-b6a0acf6cb54b79d5c2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-8e6e6e518e7428654bed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-9000000000-8f9866c392a3607b06ed	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

86554

PubChem Compound ID

61055

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=6157666

4-Morpholinepropanamine (CHEM009678)

Structure for CHEM009678: 4-Morpholinepropanamine