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

• ChemBase ID: 201654
• Molecular Formular: C22H37NO3
• Molecular Mass: 363.53408
• Monoisotopic Mass: 363.27734405
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C22H37NO3/c1-16(2)19(18-10-12-26-22(3,4)14-18)9-11-23-15-17-7-8-20(24-5)21(13-17)25-6/h7-8,13,16,18-19,23H,9-12,14-15H2,1-6H3
• InChIKey: YNIYTXHJCHUJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257564
• PubChem CID: 4437269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9666554
• LogD (pH = 7.4): 1.8946093
• Log P: 4.164981
• Molar Refractivity: 107.5601 cm^3
• Polarizability: 42.64197 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds