[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 200795
• Molecular Formular: C21H35NO2
• Molecular Mass: 333.5081
• Monoisotopic Mass: 333.26677937
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C21H35NO2/c1-16(2)20(18-11-13-24-21(3,4)14-18)10-12-22-15-17-6-8-19(23-5)9-7-17/h6-9,16,18,20,22H,10-15H2,1-5H3
• InChIKey: FGCOYXVIXSZYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-4-methylpentyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-4-methylpentyl][(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164256705
• PubChem CID: 4303224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1125829
• LogD (pH = 7.4): 1.9284298
• Log P: 4.3226523
• Molar Refractivity: 101.0969 cm^3
• Polarizability: 40.141335 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds