3-[4-(butan-2-yl)phenoxy]piperidine

• ChemBase ID: 20892
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: N1CC(Oc2ccc(cc2)C(CC)C)CCC1
• Canonical SMILES: CCC(c1ccc(cc1)OC1CCCNC1)C
• InChI: InChI=1S/C15H23NO/c1-3-12(2)13-6-8-14(9-7-13)17-15-5-4-10-16-11-15/h6-9,12,15-16H,3-5,10-11H2,1-2H3
• InChIKey: RLGZCROKIXTFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)phenoxy]piperidine
• IUPAC Traditional name: 3-[4-(sec-butyl)phenoxy]piperidine
• Synonyms: 3-[4-(sec-Butyl)phenoxy]piperidine

Database IDs

• MDL Number: MFCD08687203
• PubChem SID: 160984199
• PubChem CID: 45075419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4366123
• LogD (pH = 7.4): 1.5483097
• Log P: 3.6063135
• Molar Refractivity: 71.2486 cm^3
• Polarizability: 28.3271 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