[2-(azepan-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48441
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1(N2CCCCCC2)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N1CCCCCC1
• InChI: InChI=1S/C12H19N3/c13-10-11-6-5-7-14-12(11)15-8-3-1-2-4-9-15/h5-7H,1-4,8-10,13H2
• InChIKey: BEKHBALUOFFUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(azepan-1-yl)pyridin-3-yl]methanamine
• Synonyms: [2-(1-Azepanyl)-3-pyridinyl]methanamine

Database IDs

• MDL Number: MFCD09740461
• PubChem SID: 162053204
• PubChem CID: 16793643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9853626
• LogD (pH = 7.4): 0.5309575
• Log P: 1.878778
• Molar Refractivity: 63.8596 cm^3
• Polarizability: 24.26466 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false