4-[(pentyloxy)methyl]piperidine hydrochloride

• ChemBase ID: 47116
• Molecular Formular: C11H24ClNO
• Molecular Mass: 221.76736
• Monoisotopic Mass: 221.15464207
• SMILES: N1CCC(COCCCCC)CC1.Cl
• Canonical SMILES: CCCCCOCC1CCNCC1.Cl
• InChI: InChI=1S/C11H23NO.ClH/c1-2-3-4-9-13-10-11-5-7-12-8-6-11;/h11-12H,2-10H2,1H3;1H
• InChIKey: BPZDGVYIBOBJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pentyloxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(pentyloxy)methyl]piperidine hydrochloride
• Synonyms: 4-[(Pentyloxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560999
• PubChem SID: 162051879
• PubChem CID: 53409969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2340454
• LogD (pH = 7.4): -0.7732909
• Log P: 1.9973761
• Molar Refractivity: 56.4615 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false