[4-(2-benzylphenoxy)butyl](methyl)amine

• ChemBase ID: 126148
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: O(c1ccccc1Cc1ccccc1)CCCCNC
• Canonical SMILES: CNCCCCOc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
• InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-benzylphenoxy)butyl](methyl)amine
• IUPAC Traditional name: bifemelane
• Synonyms: Bifemelane

Database IDs

• CAS Number: 90293-01-9
• PubChem SID: 162220489
• PubChem CID: 2377
• ATC CODE: N06AX08
• Chemspider ID: 2286
• Unique Ingredient Identifier: Z4501GN13G
• Wikipedia Title: Bifemelane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8851055
• LogD (pH = 7.4): 1.2323638
• Log P: 4.1202874
• Molar Refractivity: 84.4928 cm^3
• Polarizability: 33.165947 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true