methyl(1-{3-[4-(propan-2-yloxy)phenyl]phenyl}ethyl)amine

• ChemBase ID: 238096
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1c(c2ccc(OC(C)C)cc2)cccc1C(NC)C
• Canonical SMILES: CNC(c1cccc(c1)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C18H23NO/c1-13(2)20-18-10-8-15(9-11-18)17-7-5-6-16(12-17)14(3)19-4/h5-14,19H,1-4H3
• InChIKey: GSUWBZHRSDPBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1-{3-[4-(propan-2-yloxy)phenyl]phenyl}ethyl)amine
• IUPAC Traditional name: {1-[3-(4-isopropoxyphenyl)phenyl]ethyl}(methyl)amine
• Synonyms: methyl(1-{3-[4-(propan-2-yloxy)phenyl]phenyl}ethyl)amine

Database IDs

• MDL Number: MFCD22375337
• PubChem SID: 164294006
• PubChem CID: 61034183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0002769
• LogD (pH = 7.4): 1.8076271
• Log P: 4.211107
• Molar Refractivity: 84.4916 cm^3
• Polarizability: 34.668182 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.464

Product Information

• Purity: 95%