4-(4-aminopiperidin-1-yl)benzonitrile

• ChemBase ID: 265586
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(c2ccc(C#N)cc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H15N3/c13-9-10-1-3-12(4-2-10)15-7-5-11(14)6-8-15/h1-4,11H,5-8,14H2
• InChIKey: IPHZXPNIIVSIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-aminopiperidin-1-yl)benzonitrile
• Synonyms: 4-(4-aminopiperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD11038429
• PubChem SID: 164321496
• PubChem CID: 22557721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8709867
• LogD (pH = 7.4): -1.3367226
• Log P: 1.1485636
• Molar Refractivity: 61.59 cm^3
• Polarizability: 23.311195 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%