2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethan-1-amine

• ChemBase ID: 16478
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H25NO2/c1-15(2)12-16(8-10-17,9-11-19-15)13-4-6-14(18-3)7-5-13/h4-7H,8-12,17H2,1-3H3
• InChIKey: BXKVYLVDXNEOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethan-1-amine; 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
• Synonyms: 2-[4-(4-Methoxy-phenyl)-2,2-dimethyl-tetrahydro-pyran-4-yl]-ethylamine

Database IDs

• MDL Number: MFCD01002967
• PubChem SID: 160979785
• PubChem CID: 2877763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.883211
• LogD (pH = 7.4): -0.34944472
• Log P: 2.1362743
• Molar Refractivity: 77.9806 cm^3
• Polarizability: 30.837599 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds