4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile

C12H17N3O — CID 69313646

IUPAC4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
SMILESN#Cc1ccc(C(O)CCNCCN)cc1
InChIInChI=1S/C12H17N3O/c13-6-8-15-7-5-12(16)11-3-1-10(9-14)2-4-11/h1-4,12,15-16H,5-8,13H2
InChIKeyZYGPLPMOJLPJIW-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.53
Rot. Bonds6

About 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile

4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile (PubChem CID 69313646) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
PubChem CID69313646
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
SMILESN#Cc1ccc(C(O)CCNCCN)cc1
InChIInChI=1S/C12H17N3O/c13-6-8-15-7-5-12(16)11-3-1-10(9-14)2-4-11/h1-4,12,15-16H,5-8,13H2
InChIKeyZYGPLPMOJLPJIW-UHFFFAOYSA-N
XLogP0.53
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69313503
4-(1-hydroxyhex-5-ynyl)benzonitrile
CID 114982853
4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-cyano-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 96568296
4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171217680
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355702
4-[2-(2-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115480843
4-[2-(3-cyclopentylpropylamino)-1-hydroxyethyl]benzonitrile
CID 103773117
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile?
The IUPAC name of 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile (CID 69313646) is 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile?
The canonical SMILES for 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile is N#Cc1ccc(C(O)CCNCCN)cc1.
What is the InChIKey of 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile?
The InChIKey is ZYGPLPMOJLPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-6-8-15-7-5-12(16)11-3-1-10(9-14)2-4-11/h1-4,12,15-16H,5-8,13H2.
What are the key properties of 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile?
4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile is sourced from PubChem (CID 69313646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).