(propan-2-yl)[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 311089
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CNC(C)C)OC
• InChI: InChI=1S/C13H21NO3/c1-9(2)14-8-10-6-12(16-4)13(17-5)7-11(10)15-3/h6-7,9,14H,8H2,1-5H3
• InChIKey: MMENPBXFCSMASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: isopropyl[(2,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: N-(2,4,5-trimethoxybenzyl)propan-2-amine

Database IDs

• CAS Number: 499997-35-2
• MDL Number: MFCD01817801

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.213256
• LogD (pH = 7.4): 0.24692255
• Log P: 1.8319638
• Molar Refractivity: 67.863 cm^3
• Polarizability: 26.76852 Å^3
• Polar Surface Area: 39.72 Å^2