2-(3,4-dimethoxyphenyl)-1-phenylethan-1-amine

• ChemBase ID: 269049
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(c(ccc(c1)CC(c1ccccc1)N)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(c1ccccc1)N
• InChI: InChI=1S/C16H19NO2/c1-18-15-9-8-12(11-16(15)19-2)10-14(17)13-6-4-3-5-7-13/h3-9,11,14H,10,17H2,1-2H3
• InChIKey: PKTLIDMRTCKHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1-phenylethanamine
• Synonyms: 2-(3,4-dimethoxyphenyl)-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD01708263
• PubChem SID: 164324959
• PubChem CID: 411721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1478012
• LogD (pH = 7.4): 0.6301813
• Log P: 2.856573
• Molar Refractivity: 76.4956 cm^3
• Polarizability: 30.10644 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%