2-[4-(propan-2-yl)phenyl]piperidine hydrochloride

• ChemBase ID: 244951
• Molecular Formular: C14H22ClN
• Molecular Mass: 239.78418
• Monoisotopic Mass: 239.14407739
• SMILES: N1C(c2ccc(cc2)C(C)C)CCCC1.Cl
• Canonical SMILES: CC(c1ccc(cc1)C1CCCCN1)C.Cl
• InChI: InChI=1S/C14H21N.ClH/c1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;/h6-9,11,14-15H,3-5,10H2,1-2H3;1H
• InChIKey: NZEKMWLDFNIWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]piperidine hydrochloride
• IUPAC Traditional name: 2-(4-isopropylphenyl)piperidine hydrochloride
• Synonyms: 2-[4-(propan-2-yl)phenyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD22741285
• PubChem SID: 164300861
• PubChem CID: 71757629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48313344
• LogD (pH = 7.4): 1.364652
• Log P: 3.686737
• Molar Refractivity: 65.309 cm^3
• Polarizability: 25.848097 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.92

Product Information

• Purity: 95%