benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amine

• ChemBase ID: 161577
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1c(ccc(c1)CC(NCc1ccccc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CC(NCc1ccccc1)C
• InChI: InChI=1S/C17H21NO/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3
• InChIKey: CVGPWMGXKOKNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amine
• IUPAC Traditional name: benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amine
• Synonyms: N-Benzyl-4-methoxy-α-methylbenzeneethanamine-d6; 1-(4-Methoxyphenyl)-2-(benzylamino)propane-d6; rac-N-Benzyl-3-(4-methoxyphenyl)-2-propylamine-d6

Database IDs

• PubChem SID: 162255712
• PubChem CID: 45038296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58733076
• LogD (pH = 7.4): 1.3274999
• Log P: 3.8036327
• Molar Refractivity: 79.5556 cm^3
• Polarizability: 31.397749 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethyl Acetate
• Apperance: Yellow Oil

REFERENCES

• Jozwiak, K., et al.: J. Med. Chem., 50, 2903 (2007)