1-(2,3,4-trimethoxyphenyl)propan-2-amine

• ChemBase ID: 272701
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(c(CC(N)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CC(N)C
• InChI: InChI=1S/C12H19NO3/c1-8(13)7-9-5-6-10(14-2)12(16-4)11(9)15-3/h5-6,8H,7,13H2,1-4H3
• InChIKey: LWDQPPLPHGXYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 2,3,4-trimeo amphetamine
• Synonyms: 1-(2,3,4-trimethoxyphenyl)propan-2-amine

Database IDs

• MDL Number: MFCD01707970
• PubChem SID: 164328611
• PubChem CID: 31012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6854268
• LogD (pH = 7.4): -1.0935105
• Log P: 1.3312367
• Molar Refractivity: 63.0948 cm^3
• Polarizability: 24.856562 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%