3-(aminomethyl)-N-benzyl-N-methylpyridin-2-amine

• ChemBase ID: 48447
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(N(Cc2ccccc2)C)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C14H17N3/c1-17(11-12-6-3-2-4-7-12)14-13(10-15)8-5-9-16-14/h2-9H,10-11,15H2,1H3
• InChIKey: PRKJIFJPSQDOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-benzyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)-N-benzyl-N-methylpyridin-2-amine
• Synonyms: N-[3-(Aminomethyl)-2-pyridinyl]-N-benzyl-N-methylamine

Database IDs

• MDL Number: MFCD09812360
• PubChem SID: 162053210
• PubChem CID: 20116929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5543839
• LogD (pH = 7.4): 0.9610595
• Log P: 2.3083162
• Molar Refractivity: 71.7292 cm^3
• Polarizability: 27.245268 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false