[(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 199073
• Molecular Formular: C21H35NO3
• Molecular Mass: 349.5075
• Monoisotopic Mass: 349.26169399
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C21H35NO3/c1-16(2)21(10-12-25-20(3,4)15-21)9-11-22-14-17-7-8-18(23-5)19(13-17)24-6/h7-8,13,16,22H,9-12,14-15H2,1-6H3
• InChIKey: JYRQQKIOHWOXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164254983
• PubChem CID: 4564222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5320553
• LogD (pH = 7.4): 1.4337767
• Log P: 3.7334404
• Molar Refractivity: 102.8856 cm^3
• Polarizability: 40.79786 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds