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

• ChemBase ID: 13217
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1cc(c(c(c1)CNCc1cnccc1)OC)OC
• Canonical SMILES: COc1c(CNCc2cccnc2)cccc1OC
• InChI: InChI=1S/C15H18N2O2/c1-18-14-7-3-6-13(15(14)19-2)11-17-10-12-5-4-8-16-9-12/h3-9,17H,10-11H2,1-2H3
• InChIKey: OGNGBRQVAALBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2,3-Dimethoxy-benzyl)-pyridin-3-ylmethyl-amine; (2,3-dimethoxybenzyl)(pyridin-3-ylmethyl)amine; N-(2,3-dimethoxybenzyl)-1-(pyridin-3-yl)methanamine

Database IDs

• CAS Number: 355383-37-8
• MDL Number: MFCD01135933
• PubChem SID: 160976524
• PubChem CID: 1075946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71150476
• LogD (pH = 7.4): 1.0228932
• Log P: 1.7230529
• Molar Refractivity: 74.6881 cm^3
• Polarizability: 29.266045 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