3-phenyl-3-[4-(propan-2-yloxy)phenyl]propan-1-amine

• ChemBase ID: 31527
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(C(c2ccccc2)CCN)ccc(OC(C)C)cc1
• Canonical SMILES: NCCC(c1ccccc1)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H23NO/c1-14(2)20-17-10-8-16(9-11-17)18(12-13-19)15-6-4-3-5-7-15/h3-11,14,18H,12-13,19H2,1-2H3
• InChIKey: RPELLWPYGBNSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-[4-(propan-2-yloxy)phenyl]propan-1-amine
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-3-phenylpropan-1-amine
• Synonyms: 3-(4-Isopropoxy-phenyl)-3-phenyl-propylamine

Database IDs

• MDL Number: MFCD03267270
• PubChem SID: 160994834
• PubChem CID: 3412829

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.8493416
• LogD (pH = 7.4): 1.384171
• Log P: 3.868779
• Molar Refractivity: 84.1616 cm^3
• Polarizability: 33.162457 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds