2-(3-aminopiperidin-1-yl)benzonitrile

• ChemBase ID: 272748
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(c2c(C#N)cccc2)CC(N)CCC1
• Canonical SMILES: N#Cc1ccccc1N1CCCC(C1)N
• InChI: InChI=1S/C12H15N3/c13-8-10-4-1-2-6-12(10)15-7-3-5-11(14)9-15/h1-2,4,6,11H,3,5,7,9,14H2
• InChIKey: ARHNNFGUPRUJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(3-aminopiperidin-1-yl)benzonitrile
• Synonyms: 2-(3-aminopiperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD14617933
• PubChem SID: 164328658
• PubChem CID: 50989734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4074713
• LogD (pH = 7.4): -0.75784135
• Log P: 1.6059666
• Molar Refractivity: 61.3692 cm^3
• Polarizability: 23.313368 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%