[2-(azepan-1-yl)pyridin-4-yl]methanamine

• ChemBase ID: 271956
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1(N2CCCCCC2)nccc(c1)CN
• Canonical SMILES: NCc1ccnc(c1)N1CCCCCC1
• InChI: InChI=1S/C12H19N3/c13-10-11-5-6-14-12(9-11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10,13H2
• InChIKey: VSENOOCPSWRKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(azepan-1-yl)pyridin-4-yl]methanamine
• Synonyms: [2-(azepan-1-yl)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD09738925
• PubChem SID: 164327866
• PubChem CID: 16792128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1323434
• LogD (pH = 7.4): -0.071369424
• Log P: 1.878778
• Molar Refractivity: 63.8596 cm^3
• Polarizability: 24.264198 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%