2-(5-aminopentylamino)benzonitrile

C12H17N3 — CID 164917879

IUPAC2-(5-aminopentylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCCCN
InChIInChI=1S/C12H17N3/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7,15H,1,4-5,8-9,13H2
InChIKeyDRLVDJLIRIXPJB-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.10
Rot. Bonds6

About 2-(5-aminopentylamino)benzonitrile

2-(5-aminopentylamino)benzonitrile (PubChem CID 164917879) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(5-aminopentylamino)benzonitrile.

Molecular Properties

Compound Name2-(5-aminopentylamino)benzonitrile
PubChem CID164917879
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(5-aminopentylamino)benzonitrile
SMILESN#Cc1ccccc1NCCCCCN
InChIInChI=1S/C12H17N3/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7,15H,1,4-5,8-9,13H2
InChIKeyDRLVDJLIRIXPJB-UHFFFAOYSA-N
XLogP2.10
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-aminopentylamino)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-(3-aminopropylamino)benzonitrile
CID 62269856
2-(dodecylamino)benzonitrile
CID 63488308
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-(2-cyanoanilino)ethylurea
CID 83111551
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
N'-phenylheptane-1,7-diamine
CID 61149618
2-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897285
N'-(2,3-dimethylphenyl)pentane-1,5-diamine
CID 129283902
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentylamino)benzonitrile?
The IUPAC name of 2-(5-aminopentylamino)benzonitrile (CID 164917879) is 2-(5-aminopentylamino)benzonitrile.
What is the SMILES notation for 2-(5-aminopentylamino)benzonitrile?
The canonical SMILES for 2-(5-aminopentylamino)benzonitrile is N#Cc1ccccc1NCCCCCN.
What is the InChIKey of 2-(5-aminopentylamino)benzonitrile?
The InChIKey is DRLVDJLIRIXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-8-4-1-5-9-15-12-7-3-2-6-11(12)10-14/h2-3,6-7,15H,1,4-5,8-9,13H2.
What are the key properties of 2-(5-aminopentylamino)benzonitrile?
2-(5-aminopentylamino)benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentylamino)benzonitrile is sourced from PubChem (CID 164917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).