2-(azepan-4-ylamino)-4-methylbenzonitrile

C14H19N3 — CID 107173825

IUPAC2-(azepan-4-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c1-11-4-5-12(10-15)14(9-11)17-13-3-2-7-16-8-6-13/h4-5,9,13,16-17H,2-3,6-8H2,1H3
InChIKeyJPSDSSLFOMYLCA-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.42
Rot. Bonds2

About 2-(azepan-4-ylamino)-4-methylbenzonitrile

2-(azepan-4-ylamino)-4-methylbenzonitrile (PubChem CID 107173825) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(azepan-4-ylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(azepan-4-ylamino)-4-methylbenzonitrile
PubChem CID107173825
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-(azepan-4-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NC2CCCNCC2)c1
InChIInChI=1S/C14H19N3/c1-11-4-5-12(10-15)14(9-11)17-13-3-2-7-16-8-6-13/h4-5,9,13,16-17H,2-3,6-8H2,1H3
InChIKeyJPSDSSLFOMYLCA-UHFFFAOYSA-N
XLogP2.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(azepan-4-ylamino)-4-methylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-ylamino)-4-methylbenzonitrile?
The IUPAC name of 2-(azepan-4-ylamino)-4-methylbenzonitrile (CID 107173825) is 2-(azepan-4-ylamino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(azepan-4-ylamino)-4-methylbenzonitrile?
The canonical SMILES for 2-(azepan-4-ylamino)-4-methylbenzonitrile is Cc1ccc(C#N)c(NC2CCCNCC2)c1.
What is the InChIKey of 2-(azepan-4-ylamino)-4-methylbenzonitrile?
The InChIKey is JPSDSSLFOMYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-4-5-12(10-15)14(9-11)17-13-3-2-7-16-8-6-13/h4-5,9,13,16-17H,2-3,6-8H2,1H3.
What are the key properties of 2-(azepan-4-ylamino)-4-methylbenzonitrile?
2-(azepan-4-ylamino)-4-methylbenzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-ylamino)-4-methylbenzonitrile is sourced from PubChem (CID 107173825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).