[(2,4-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 13228
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1c(cc(c(c1)CNCc1ccc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc(cc1OC)OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-7-4-13(5-8-15)11-18-12-14-6-9-16(20-2)10-17(14)21-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: PXHYPSWIIGXKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2,4-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (2,4-Dimethoxy-benzyl)-(4-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD01135582
• PubChem SID: 160976535
• PubChem CID: 846160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06932861
• LogD (pH = 7.4): 1.7752135
• Log P: 2.7830539
• Molar Refractivity: 83.3082 cm^3
• Polarizability: 32.68191 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false