N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 48909
• Molecular Formular: C11H19ClN2O
• Molecular Mass: 230.73436
• Monoisotopic Mass: 230.11859092
• SMILES: C(=O)(N(CC=C)CC=C)C1NCCC1.Cl
• Canonical SMILES: C=CCN(C(=O)C1CCCN1)CC=C.Cl
• InChI: InChI=1S/C11H18N2O.ClH/c1-3-8-13(9-4-2)11(14)10-6-5-7-12-10;/h3-4,10,12H,1-2,5-9H2;1H
• InChIKey: HUXYAOGLWYHVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N,N-bis(prop-2-en-1-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N,N-Diallyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562155
• PubChem SID: 162053672
• PubChem CID: 53410652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.20113
• LogD (pH = 7.4): -1.3516928
• Log P: 1.0057677
• Molar Refractivity: 58.0053 cm^3
• Polarizability: 22.516163 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false