2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethan-1-amine

• ChemBase ID: 31092
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H27NO/c1-13(2)16-12-17(8-10-18,9-11-19-16)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12,18H2,1-3H3
• InChIKey: HPVXHZLIZADOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethanamine
• Synonyms: 2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamine; 2-(2-Isopropyl-4-p-tolyl-tetrahydro-pyran-4-yl)-ethylamine

Database IDs

• CAS Number: 672266-20-5
• MDL Number: MFCD03661605
• PubChem SID: 160994399
• PubChem CID: 2965330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39480004
• LogD (pH = 7.4): 0.9285626
• Log P: 3.4142857
• Molar Refractivity: 80.916 cm^3
• Polarizability: 31.95606 Å^3
• Polar Surface Area: 35.25 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