benzyl[3-(4-methoxyphenyl)-4-methylpentyl]amine

• ChemBase ID: 194583
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(C(C(C)C)CCNCc2ccccc2)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNCc1ccccc1
• InChI: InChI=1S/C20H27NO/c1-16(2)20(18-9-11-19(22-3)12-10-18)13-14-21-15-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3
• InChIKey: JKULGQNHTDOKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[3-(4-methoxyphenyl)-4-methylpentyl]amine
• IUPAC Traditional name: benzyl[3-(4-methoxyphenyl)-4-methylpentyl]amine

Database IDs

• PubChem SID: 164250493
• PubChem CID: 3808212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.632272
• LogD (pH = 7.4): 2.349621
• Log P: 4.850233
• Molar Refractivity: 93.436 cm^3
• Polarizability: 36.85568 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds