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

• ChemBase ID: 48436
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1(N2C(C)CCCC2)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N1CCCCC1C
• InChI: InChI=1S/C12H19N3/c1-10-5-2-3-8-15(10)12-11(9-13)6-4-7-14-12/h4,6-7,10H,2-3,5,8-9,13H2,1H3
• InChIKey: KVIWSTMOQOLQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735632
• PubChem SID: 162053199
• PubChem CID: 16788867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0099888
• LogD (pH = 7.4): 0.50438577
• Log P: 1.8507844
• Molar Refractivity: 63.6774 cm^3
• Polarizability: 24.26455 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