[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 14807
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(c(cccc1)OC)CNCc1cccnc1
• Canonical SMILES: COc1ccccc1CNCc1cccnc1
• InChI: InChI=1S/C14H16N2O/c1-17-14-7-3-2-6-13(14)11-16-10-12-5-4-8-15-9-12/h2-9,16H,10-11H2,1H3
• InChIKey: JYSAUAOMUUOHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Methoxy-benzyl)-pyridin-3-ylmethyl-amine; (2-Methoxybenzyl)(pyridin-3-ylmethyl)amine

Database IDs

• CAS Number: 353779-38-1
• MDL Number: MFCD01135472
• PubChem SID: 160978114
• PubChem CID: 759626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6534857
• LogD (pH = 7.4): 1.0813575
• Log P: 1.8807241
• Molar Refractivity: 68.2249 cm^3
• Polarizability: 26.765362 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false