4-[5-methyl-2-(propan-2-yl)phenoxymethyl]piperidine

• ChemBase ID: 20782
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC1CCNCC1
• Canonical SMILES: Cc1ccc(c(c1)OCC1CCNCC1)C(C)C
• InChI: InChI=1S/C16H25NO/c1-12(2)15-5-4-13(3)10-16(15)18-11-14-6-8-17-9-7-14/h4-5,10,12,14,17H,6-9,11H2,1-3H3
• InChIKey: KZGDOAMJBZNHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-2-(propan-2-yl)phenoxymethyl]piperidine
• IUPAC Traditional name: 4-(2-isopropyl-5-methylphenoxymethyl)piperidine
• Synonyms: 4-[(2-Isopropyl-5-methylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687970
• PubChem SID: 160984089
• PubChem CID: 15670101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44694316
• LogD (pH = 7.4): 0.90771395
• Log P: 3.678364
• Molar Refractivity: 76.7276 cm^3
• Polarizability: 30.095074 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false