{2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 203180
• Molecular Formular: C21H35NO2
• Molecular Mass: 333.5081
• Monoisotopic Mass: 333.26677937
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C21H35NO2/c1-6-20(4)16-21(17(2)3,12-14-24-20)11-13-22-15-18-7-9-19(23-5)10-8-18/h7-10,17,22H,6,11-16H2,1-5H3
• InChIKey: IQRLISDRZDPFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164259090
• PubChem CID: 3560430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2015404
• LogD (pH = 7.4): 1.9943498
• Log P: 4.4136343
• Molar Refractivity: 100.9464 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