[(2,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 14808
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(c(cc(cc1)OC)OC)CNCc1cccnc1
• Canonical SMILES: COc1cc(OC)ccc1CNCc1cccnc1
• InChI: InChI=1S/C15H18N2O2/c1-18-14-6-5-13(15(8-14)19-2)11-17-10-12-4-3-7-16-9-12/h3-9,17H,10-11H2,1-2H3
• InChIKey: QIKNGLMDKSZFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2,4-Dimethoxy-benzyl)-pyridin-3-ylmethyl-amine; (2,4-dimethoxybenzyl)(pyridin-3-ylmethyl)amine

Database IDs

• CAS Number: 418777-28-3
• MDL Number: MFCD01135459
• PubChem SID: 160978115
• PubChem CID: 791912

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7479759
• LogD (pH = 7.4): 0.98768973
• Log P: 1.7230529
• Molar Refractivity: 74.6881 cm^3
• Polarizability: 29.26448 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false