2-(3-aminobutylamino)benzonitrile

C11H15N3 — CID 63251194

IUPAC2-(3-aminobutylamino)benzonitrile
SMILESCC(N)CCNc1ccccc1C#N
InChIInChI=1S/C11H15N3/c1-9(13)6-7-14-11-5-3-2-4-10(11)8-12/h2-5,9,14H,6-7,13H2,1H3
InChIKeyHZVQQCWOEPDHQZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.71
Rot. Bonds4

About 2-(3-aminobutylamino)benzonitrile

2-(3-aminobutylamino)benzonitrile (PubChem CID 63251194) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-aminobutylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-aminobutylamino)benzonitrile
PubChem CID63251194
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name2-(3-aminobutylamino)benzonitrile
SMILESCC(N)CCNc1ccccc1C#N
InChIInChI=1S/C11H15N3/c1-9(13)6-7-14-11-5-3-2-4-10(11)8-12/h2-5,9,14H,6-7,13H2,1H3
InChIKeyHZVQQCWOEPDHQZ-UHFFFAOYSA-N
XLogP1.71
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-aminobutylamino)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-hydroxybutylamino)benzonitrile
CID 64910857
2-[3-(diethylamino)butylamino]benzonitrile
CID 23324090
2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
CID 23324028
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(dodecylamino)benzonitrile
CID 63488308
2-(2-cyanoanilino)ethylurea
CID 83111551
2-(3-phenylpropylamino)benzonitrile
CID 28580856
3-(2-cyanoanilino)-N,N-diethylpropanamide
CID 54935351
2-(2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 28580926
2-(3-aminobutylamino)-N,N-dimethylbenzenesulfonamide
CID 63251442
2-(butan-2-ylamino)benzonitrile
CID 43178639

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylamino)benzonitrile?
The IUPAC name of 2-(3-aminobutylamino)benzonitrile (CID 63251194) is 2-(3-aminobutylamino)benzonitrile.
What is the SMILES notation for 2-(3-aminobutylamino)benzonitrile?
The canonical SMILES for 2-(3-aminobutylamino)benzonitrile is CC(N)CCNc1ccccc1C#N.
What is the InChIKey of 2-(3-aminobutylamino)benzonitrile?
The InChIKey is HZVQQCWOEPDHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-9(13)6-7-14-11-5-3-2-4-10(11)8-12/h2-5,9,14H,6-7,13H2,1H3.
What are the key properties of 2-(3-aminobutylamino)benzonitrile?
2-(3-aminobutylamino)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylamino)benzonitrile is sourced from PubChem (CID 63251194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).