3-(2-chloro-5-methylphenoxymethyl)piperidine

• ChemBase ID: 20673
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(OCC2CNCCC2)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)OCC1CCCNC1)Cl
• InChI: InChI=1S/C13H18ClNO/c1-10-4-5-12(14)13(7-10)16-9-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
• InChIKey: AUVWKCRPRNFWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 3-(2-chloro-5-methylphenoxymethyl)piperidine
• Synonyms: 2-Chloro-5-methylphenyl 3-piperidinylmethyl ether

Database IDs

• MDL Number: MFCD06246353
• PubChem SID: 160983980
• PubChem CID: 17178060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14293091
• LogD (pH = 7.4): 0.5146566
• Log P: 3.0789564
• Molar Refractivity: 67.2428 cm^3
• Polarizability: 26.493446 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false