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

• ChemBase ID: 11621
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1cc(CNCc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C14H16N2O/c1-17-14-6-4-12(5-7-14)9-16-11-13-3-2-8-15-10-13/h2-8,10,16H,9,11H2,1H3
• InChIKey: GFVGRXRPLSBJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (4-Methoxy-benzyl)-pyridin-3-ylmethyl-amine; (4-Methoxybenzyl)(pyridin-3-ylmethyl)amine

Database IDs

• CAS Number: 355382-21-7
• MDL Number: MFCD01135495
• PubChem SID: 160974928
• PubChem CID: 791920

CALCULATED PROPERTIES

• Molar Refractivity: 68.2249 cm^3
• Polarizability: 26.765114 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98464453
• LogD (pH = 7.4): 0.6591088
• Log P: 1.8807241

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false