4-(methylamino)piperidine-4-carbonitrile

• ChemBase ID: 284657
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: N#CC1(NC)CCNCC1
• Canonical SMILES: CNC1(CCNCC1)C#N
• InChI: InChI=1S/C7H13N3/c1-9-7(6-8)2-4-10-5-3-7/h9-10H,2-5H2,1H3
• InChIKey: KNYJNBBSYXERPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-(methylamino)piperidine-4-carbonitrile
• Synonyms: 4-(methylamino)piperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD14599398
• PubChem SID: 180670188
• PubChem CID: 56828938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9125805
• LogD (pH = 7.4): -2.5496147
• Log P: -0.785041
• Molar Refractivity: 39.9535 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.529

Product Information

• Purity: 95%