3-(3-methylbutyl)piperidine hydrochloride

• ChemBase ID: 238376
• Molecular Formular: C10H22ClN
• Molecular Mass: 191.74138
• Monoisotopic Mass: 191.14407739
• SMILES: N1CC(CCC(C)C)CCC1.Cl
• Canonical SMILES: CC(CCC1CCCNC1)C.Cl
• InChI: InChI=1S/C10H21N.ClH/c1-9(2)5-6-10-4-3-7-11-8-10;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: HDHVVMXFYJGZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(3-methylbutyl)piperidine hydrochloride
• Synonyms: 3-(3-methylbutyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD22375383
• PubChem SID: 164294286
• PubChem CID: 71756162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5911977
• LogD (pH = 7.4): -0.2171312
• Log P: 2.6431856
• Molar Refractivity: 49.6586 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%