N-butyl-N-methylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 48993
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(N(CCCC)C)C1CCNCC1.Cl
• Canonical SMILES: CCCCN(C(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-3-4-9-13(2)11(14)10-5-7-12-8-6-10;/h10,12H,3-9H2,1-2H3;1H
• InChIKey: ABHZZRUXGGBGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-butyl-N-methylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-Butyl-N-methyl-4-piperidinecarboxamide hydrochloride; N-butyl-N-methylpiperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12197367
• PubChem SID: 162053756
• PubChem CID: 45791618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3814323
• LogD (pH = 7.4): -1.7969949
• Log P: 0.8445407
• Molar Refractivity: 58.5645 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.397

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%