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

• ChemBase ID: 48437
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2c(CN)cccn2)CC(CCC1)C
• Canonical SMILES: NCc1cccnc1N1CCCC(C1)C
• InChI: InChI=1S/C12H19N3/c1-10-4-3-7-15(9-10)12-11(8-13)5-2-6-14-12/h2,5-6,10H,3-4,7-9,13H2,1H3
• InChIKey: OCELIUHQIMCMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methylpiperidin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(3-methylpiperidin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [2-(3-Methyl-1-piperidinyl)-3-pyridinyl]-methanamine

Database IDs

• MDL Number: MFCD09738574
• PubChem SID: 162053200
• PubChem CID: 16791777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0646687
• LogD (pH = 7.4): 0.45147324
• Log P: 1.7991822
• Molar Refractivity: 63.7302 cm^3
• Polarizability: 24.26465 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