3-amino-4-(azepan-1-yl)benzonitrile

C13H17N3 — CID 43517941

IUPAC3-amino-4-(azepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)c(N)c1
InChIInChI=1S/C13H17N3/c14-10-11-5-6-13(12(15)9-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
InChIKeyDXNBHUGLLDMVTD-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds1

About 3-amino-4-(azepan-1-yl)benzonitrile

3-amino-4-(azepan-1-yl)benzonitrile (PubChem CID 43517941) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-amino-4-(azepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(azepan-1-yl)benzonitrile
PubChem CID43517941
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-amino-4-(azepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)c(N)c1
InChIInChI=1S/C13H17N3/c14-10-11-5-6-13(12(15)9-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
InChIKeyDXNBHUGLLDMVTD-UHFFFAOYSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-amino-4-(2-oxoazepan-1-yl)benzonitrile
CID 78967639
3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 65361348
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
4-piperidin-1-yl-3-propan-2-ylbenzonitrile
CID 84692083
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
CID 54985970
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(azepan-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(azepan-1-yl)benzonitrile (CID 43517941) is 3-amino-4-(azepan-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(azepan-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(azepan-1-yl)benzonitrile is N#Cc1ccc(N2CCCCCC2)c(N)c1.
What is the InChIKey of 3-amino-4-(azepan-1-yl)benzonitrile?
The InChIKey is DXNBHUGLLDMVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c14-10-11-5-6-13(12(15)9-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2.
What are the key properties of 3-amino-4-(azepan-1-yl)benzonitrile?
3-amino-4-(azepan-1-yl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(azepan-1-yl)benzonitrile is sourced from PubChem (CID 43517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).