benzyl({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine

• ChemBase ID: 194472
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: c1(C(C(C)C)CCNCc2ccccc2)ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCNCc1ccccc1)C
• InChI: InChI=1S/C22H31NO/c1-17(2)22(14-15-23-16-19-8-6-5-7-9-19)20-10-12-21(13-11-20)24-18(3)4/h5-13,17-18,22-23H,14-16H2,1-4H3
• InChIKey: PSDACXDDUBJSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine
• IUPAC Traditional name: benzyl[3-(4-isopropoxyphenyl)-4-methylpentyl]amine

Database IDs

• PubChem SID: 164250382
• PubChem CID: 3792780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.405686
• LogD (pH = 7.4): 3.1234727
• Log P: 5.623616
• Molar Refractivity: 102.6034 cm^3
• Polarizability: 40.54925 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds