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

• ChemBase ID: 192842
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(C(c2ccc(cc2)C)CCN)ccc(OC(C)C)cc1
• Canonical SMILES: NCCC(c1ccc(cc1)C)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H25NO/c1-14(2)21-18-10-8-17(9-11-18)19(12-13-20)16-6-4-15(3)5-7-16/h4-11,14,19H,12-13,20H2,1-3H3
• InChIKey: IMRSSWNBDQQXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propan-1-amine
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propan-1-amine

Database IDs

• PubChem SID: 164248752
• PubChem CID: 4551773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3627629
• LogD (pH = 7.4): 1.8975923
• Log P: 4.3822002
• Molar Refractivity: 89.2028 cm^3
• Polarizability: 34.927967 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds