[3-(3,4-dimethoxyphenyl)propyl](methyl)amine

• ChemBase ID: 250581
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CCCNC)OC)OC
• Canonical SMILES: CNCCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H19NO2/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h6-7,9,13H,4-5,8H2,1-3H3
• InChIKey: LXFGWCHPPYFMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-dimethoxyphenyl)propyl](methyl)amine
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)propyl](methyl)amine
• Synonyms: N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylamine

Database IDs

• CAS Number: 57010-78-3
• MDL Number: MFCD07352308
• PubChem SID: 164306491
• PubChem CID: 7131256

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2800702
• LogD (pH = 7.4): -0.7726219
• Log P: 1.949482
• Molar Refractivity: 61.5884 cm^3
• Polarizability: 24.181387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%; 98%