1-{3-[(methylamino)methyl]pyrrolidin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 243202
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)C)CC(CC1)CNC.Cl
• Canonical SMILES: CNCC1CCN(C1)C(=O)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-7(11)10-4-3-8(6-10)5-9-2;/h8-9H,3-6H2,1-2H3;1H
• InChIKey: CWHJBNSUXWNOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(methylamino)methyl]pyrrolidin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{3-[(methylamino)methyl]pyrrolidin-1-yl}ethanone hydrochloride
• Synonyms: 1-{3-[(methylamino)methyl]pyrrolidin-1-yl}ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22578619
• PubChem SID: 164299112
• PubChem CID: 71757199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1141458
• LogD (pH = 7.4): -3.684515
• Log P: -0.8815892
• Molar Refractivity: 44.5339 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.8

Product Information

• Purity: 95%