N-butyl-N-methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 48907
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(N(CCCC)C)C1NCCC1.Cl
• Canonical SMILES: CCCCN(C(=O)C1CCCN1)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-3-4-8-12(2)10(13)9-6-5-7-11-9;/h9,11H,3-8H2,1-2H3;1H
• InChIKey: PMVDPPFMGGSACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-butyl-N-methylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Butyl-N-methyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562153
• PubChem SID: 162053670
• PubChem CID: 56831886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3398392
• LogD (pH = 7.4): -1.4915072
• Log P: 0.8671671
• Molar Refractivity: 53.5535 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false