2-[(1-methylazepan-2-ylidene)amino]benzonitrile

C14H17N3 — CID 3242903

IUPAC2-[(1-methylazepan-2-ylidene)amino]benzonitrile
SMILESCN1CCCCC/C1=N\c1ccccc1C#N
InChIInChI=1S/C14H17N3/c1-17-10-6-2-3-9-14(17)16-13-8-5-4-7-12(13)11-15/h4-5,7-8H,2-3,6,9-10H2,1H3/b16-14+
InChIKeyAPTHVXCDQVVXLT-JQIJEIRASA-N
MW227.31 g/mol
LogP3.09
Rot. Bonds1

About 2-[(1-methylazepan-2-ylidene)amino]benzonitrile

2-[(1-methylazepan-2-ylidene)amino]benzonitrile (PubChem CID 3242903) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[(1-methylazepan-2-ylidene)amino]benzonitrile.

Molecular Properties

Compound Name2-[(1-methylazepan-2-ylidene)amino]benzonitrile
PubChem CID3242903
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[(1-methylazepan-2-ylidene)amino]benzonitrile
SMILESCN1CCCCC/C1=N\c1ccccc1C#N
InChIInChI=1S/C14H17N3/c1-17-10-6-2-3-9-14(17)16-13-8-5-4-7-12(13)11-15/h4-5,7-8H,2-3,6,9-10H2,1H3/b16-14+
InChIKeyAPTHVXCDQVVXLT-JQIJEIRASA-N
XLogP3.09
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The IUPAC name of 2-[(1-methylazepan-2-ylidene)amino]benzonitrile (CID 3242903) is 2-[(1-methylazepan-2-ylidene)amino]benzonitrile.
What is the SMILES notation for 2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The canonical SMILES for 2-[(1-methylazepan-2-ylidene)amino]benzonitrile is CN1CCCCC/C1=N\c1ccccc1C#N.
What is the InChIKey of 2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The InChIKey is APTHVXCDQVVXLT-JQIJEIRASA-N. The full InChI is InChI=1S/C14H17N3/c1-17-10-6-2-3-9-14(17)16-13-8-5-4-7-12(13)11-15/h4-5,7-8H,2-3,6,9-10H2,1H3/b16-14+.
What are the key properties of 2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
2-[(1-methylazepan-2-ylidene)amino]benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylazepan-2-ylidene)amino]benzonitrile is sourced from PubChem (CID 3242903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).