3-(azepan-4-yl)benzonitrile

C13H16N2 — CID 141182585

IUPAC3-(azepan-4-yl)benzonitrile
SMILESN#Cc1cccc(C2CCCNCC2)c1
InChIInChI=1S/C13H16N2/c14-10-11-3-1-4-13(9-11)12-5-2-7-15-8-6-12/h1,3-4,9,12,15H,2,5-8H2
InChIKeyFSXXYNUXYPKIEE-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.42
Rot. Bonds1

About 3-(azepan-4-yl)benzonitrile

3-(azepan-4-yl)benzonitrile (PubChem CID 141182585) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-(azepan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(azepan-4-yl)benzonitrile
PubChem CID141182585
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-(azepan-4-yl)benzonitrile
SMILESN#Cc1cccc(C2CCCNCC2)c1
InChIInChI=1S/C13H16N2/c14-10-11-3-1-4-13(9-11)12-5-2-7-15-8-6-12/h1,3-4,9,12,15H,2,5-8H2
InChIKeyFSXXYNUXYPKIEE-UHFFFAOYSA-N
XLogP2.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(azepan-4-yl)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-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464
3-(thian-4-yl)benzonitrile
CID 117292000
3-(oxan-3-yl)benzonitrile
CID 175490796
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
4-phenylazocane
CID 19847318
4-(4-cyclohexylphenyl)azepane
CID 82300190
3-[(1R,2R)-2-aminocyclopentyl]benzonitrile
CID 130943914
3-[(1R)-3-oxocyclopentyl]benzonitrile
CID 162342996
4-(3-bromophenyl)piperidine;hydrochloride
CID 46735221
4-(3-phenylphenyl)piperidine
CID 54258001

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-yl)benzonitrile?
The IUPAC name of 3-(azepan-4-yl)benzonitrile (CID 141182585) is 3-(azepan-4-yl)benzonitrile.
What is the SMILES notation for 3-(azepan-4-yl)benzonitrile?
The canonical SMILES for 3-(azepan-4-yl)benzonitrile is N#Cc1cccc(C2CCCNCC2)c1.
What is the InChIKey of 3-(azepan-4-yl)benzonitrile?
The InChIKey is FSXXYNUXYPKIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-10-11-3-1-4-13(9-11)12-5-2-7-15-8-6-12/h1,3-4,9,12,15H,2,5-8H2.
What are the key properties of 3-(azepan-4-yl)benzonitrile?
3-(azepan-4-yl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-yl)benzonitrile is sourced from PubChem (CID 141182585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).