5-amino-2-(piperidin-1-yl)benzonitrile

• ChemBase ID: 292955
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: Nc1cc(C#N)c(cc1)N1CCCCC1
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCCCC1
• InChI: InChI=1S/C12H15N3/c13-9-10-8-11(14)4-5-12(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,14H2
• InChIKey: MLQIHUYICPOCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(piperidin-1-yl)benzonitrile
• Synonyms: 5-Amino-2-(piperidin-1-yl)benzonitrile

Database IDs

• CAS Number: 34595-33-0
• PubChem SID: 180678486
• PubChem CID: 10845751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9064618
• LogD (pH = 7.4): 1.9581257
• Log P: 1.9588261
• Molar Refractivity: 63.0506 cm^3
• Polarizability: 22.919006 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%