6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile

C13H16ClN3 — CID 13499286

IUPAC6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCCN1c1ccc(N)c(C#N)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9-4-2-3-7-17(9)12-6-5-11(16)10(8-15)13(12)14/h5-6,9H,2-4,7,16H2,1H3
InChIKeyNSWNUZKAMVUODS-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.17
Rot. Bonds1

About 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile

6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile (PubChem CID 13499286) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile
PubChem CID13499286
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCCN1c1ccc(N)c(C#N)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9-4-2-3-7-17(9)12-6-5-11(16)10(8-15)13(12)14/h5-6,9H,2-4,7,16H2,1H3
InChIKeyNSWNUZKAMVUODS-UHFFFAOYSA-N
XLogP3.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-2-chloro-3-(2-methylpiperidin-1-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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile (CID 13499286) is 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile is CC1CCCCN1c1ccc(N)c(C#N)c1Cl.
What is the InChIKey of 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile?
The InChIKey is NSWNUZKAMVUODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-4-2-3-7-17(9)12-6-5-11(16)10(8-15)13(12)14/h5-6,9H,2-4,7,16H2,1H3.
What are the key properties of 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile?
6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-3-(2-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 13499286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).