(propan-2-yl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 310988
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(c(c(CNC(C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(CNC(C)C)ccc(c1OC)OC
• InChI: InChI=1S/C13H21NO3/c1-9(2)14-8-10-6-7-11(15-3)13(17-5)12(10)16-4/h6-7,9,14H,8H2,1-5H3
• InChIKey: FOTKBTWNOGGGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: isopropyl[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: N-(2,3,4-trimethoxybenzyl)propan-2-amine

Database IDs

• CAS Number: 418782-90-8
• MDL Number: MFCD01654138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2227323
• LogD (pH = 7.4): 0.22163785
• Log P: 1.8319638
• Molar Refractivity: 67.863 cm^3
• Polarizability: 26.770939 Å^3
• Polar Surface Area: 39.72 Å^2