3-(3,4-dimethylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47230
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(c(ccc(c1)OCC1CNCCC1)C)C.Cl
• Canonical SMILES: Cc1ccc(cc1C)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11-5-6-14(8-12(11)2)16-10-13-4-3-7-15-9-13;/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3;1H
• InChIKey: ZZRPCLKBFGSJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(3,4-dimethylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(3,4-Dimethylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561106
• PubChem SID: 162051993
• PubChem CID: 56831092

CALCULATED PROPERTIES

• Polarizability: 26.403227 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23355421
• LogD (pH = 7.4): 0.424033
• Log P: 2.988333
• Molar Refractivity: 67.4792 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false