4-(2-{[4-(propan-2-yl)phenyl]methoxy}ethyl)piperidine hydrochloride

• ChemBase ID: 46407
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: N1CCC(CCOCc2ccc(cc2)C(C)C)CC1.Cl
• Canonical SMILES: CC(c1ccc(cc1)COCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-14(2)17-5-3-16(4-6-17)13-19-12-9-15-7-10-18-11-8-15;/h3-6,14-15,18H,7-13H2,1-2H3;1H
• InChIKey: NMTNJGJTIUFUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(propan-2-yl)phenyl]methoxy}ethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[(4-isopropylphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 4-Isopropylbenzyl 2-(4-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560294
• PubChem SID: 162051170
• PubChem CID: 56829980

CALCULATED PROPERTIES

• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33341983
• LogD (pH = 7.4): 0.78980964
• Log P: 3.5650055
• Molar Refractivity: 81.4683 cm^3
• Polarizability: 32.031475 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false