N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide dihydrochloride

• ChemBase ID: 49599
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: C(=O)(C1NCCC1)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C1CCCN1)C.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-12(2)7-6-11-9(13)8-4-3-5-10-8;;/h8,10H,3-7H2,1-2H3,(H,11,13);2*1H
• InChIKey: CSSQFMRNGFNIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide dihydrochloride
• Synonyms: N-[2-(Dimethylamino)ethyl]-2-pyrrolidinecarboxamide dihydrochloride

Database IDs

• MDL Number: MFCD13562566
• PubChem SID: 162054362
• PubChem CID: 53410780

CALCULATED PROPERTIES

• Acid pKa: 15.931873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.7559266
• LogD (pH = 7.4): -4.150641
• Log P: -0.6617634
• Molar Refractivity: 52.8023 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false