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

• ChemBase ID: 48578
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c(N(Cc2ccccc2)C)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H17N3/c1-17(11-12-5-3-2-4-6-12)14-8-7-13(9-15)10-16-14/h2-8,10H,9,11,15H2,1H3
• InChIKey: PGNGWGSOPBGRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-benzyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-benzyl-N-methylpyridin-2-amine
• Synonyms: N-[5-(Aminomethyl)-2-pyridinyl]-N-benzyl-N-methylamine

Database IDs

• MDL Number: MFCD09815164
• PubChem SID: 162053341
• PubChem CID: 20112777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6900898
• LogD (pH = 7.4): 0.44450295
• Log P: 2.3083162
• Molar Refractivity: 71.7292 cm^3
• Polarizability: 27.245043 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