2-(4-aminopiperidin-1-yl)acetonitrile

• ChemBase ID: 271713
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: N#CCN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)CC#N
• InChI: InChI=1S/C7H13N3/c8-3-6-10-4-1-7(9)2-5-10/h7H,1-2,4-6,9H2
• InChIKey: ZGYLBJLUOKJLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-aminopiperidin-1-yl)acetonitrile
• Synonyms: 2-(4-aminopiperidin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12137384
• PubChem SID: 164327623
• PubChem CID: 43556586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.125952
• LogD (pH = 7.4): -3.76801
• Log P: -1.0627205
• Molar Refractivity: 40.4338 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.228

Product Information

• Purity: 95%