[(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 18516
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(c(C)ccc1)CNCc1cnccc1
• Canonical SMILES: Cc1cccnc1CNCc1cccnc1
• InChI: InChI=1S/C13H15N3/c1-11-4-2-7-16-13(11)10-15-9-12-5-3-6-14-8-12/h2-8,15H,9-10H2,1H3
• InChIKey: YFUDXQVFXPHXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (3-Methyl-pyridin-2-ylmethyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD08144090
• PubChem SID: 160981823
• PubChem CID: 6484157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64059776
• LogD (pH = 7.4): 1.0147555
• Log P: 1.4156162
• Molar Refractivity: 64.1238 cm^3
• Polarizability: 25.116224 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false