N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethyloxan-4-amine

• ChemBase ID: 122933
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: C1(OCCC(C1)NCCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25NO2/c1-16(2)12-14(9-11-19-16)17-10-8-13-4-6-15(18-3)7-5-13/h4-7,14,17H,8-12H2,1-3H3
• InChIKey: HGHJDDRQDDJMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethyloxan-4-amine
• Synonyms: N-(4-methoxyphenethyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine

Database IDs

• PubChem SID: 162217286
• PubChem CID: 13438530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90857506
• LogD (pH = 7.4): -0.39983612
• Log P: 2.3209224
• Molar Refractivity: 78.0567 cm^3
• Polarizability: 30.839176 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds