2-(3-aminopropylamino)benzonitrile

C10H13N3 — CID 62269856

IUPAC2-(3-aminopropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCN
InChIInChI=1S/C10H13N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5,13H,3,6-7,11H2
InChIKeyKPYWITJBACDXKJ-UHFFFAOYSA-N
MW175.24 g/mol
LogP1.32
Rot. Bonds4

About 2-(3-aminopropylamino)benzonitrile

2-(3-aminopropylamino)benzonitrile (PubChem CID 62269856) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 2-(3-aminopropylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-aminopropylamino)benzonitrile
PubChem CID62269856
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name2-(3-aminopropylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCN
InChIInChI=1S/C10H13N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5,13H,3,6-7,11H2
InChIKeyKPYWITJBACDXKJ-UHFFFAOYSA-N
XLogP1.32
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-aminopropylamino)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

2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-(dodecylamino)benzonitrile
CID 63488308
2-(2-cyanoanilino)ethylurea
CID 83111551
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
N'-methylpropane-1,3-diamine;2-sulfanylbenzonitrile
CID 143199498
2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
CID 115586125
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
2-[3-(diethylamino)butylamino]benzonitrile
CID 23324090

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)benzonitrile?
The IUPAC name of 2-(3-aminopropylamino)benzonitrile (CID 62269856) is 2-(3-aminopropylamino)benzonitrile.
What is the SMILES notation for 2-(3-aminopropylamino)benzonitrile?
The canonical SMILES for 2-(3-aminopropylamino)benzonitrile is N#Cc1ccccc1NCCCN.
What is the InChIKey of 2-(3-aminopropylamino)benzonitrile?
The InChIKey is KPYWITJBACDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5,13H,3,6-7,11H2.
What are the key properties of 2-(3-aminopropylamino)benzonitrile?
2-(3-aminopropylamino)benzonitrile has a molecular weight of 175.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)benzonitrile is sourced from PubChem (CID 62269856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).