N-[(3Z)-1-benzyl-2-methylpyrrolidin-3-ylidene]hydroxylamine

• ChemBase ID: 161958
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1/C(=N/O)/C(N(C1)Cc1ccccc1)C
• Canonical SMILES: CC1N(CC/C/1=N/O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c1-10-12(13-15)7-8-14(10)9-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/b13-12-
• InChIKey: QYXRREXPAUULFK-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3Z)-1-benzyl-2-methylpyrrolidin-3-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(3Z)-1-benzyl-2-methylpyrrolidin-3-ylidene]hydroxylamine
• Synonyms: 1-Benzyl-3-hydroxyimino-2-methylpyrrolidine; 2-Methyl-1-(phenylmethyl)-3-pyrrolidinone Oxime

Database IDs

• CAS Number: 74880-17-4
• PubChem SID: 162256093
• PubChem CID: 53471552

CALCULATED PROPERTIES

• Acid pKa: 11.333969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06497142
• LogD (pH = 7.4): 1.6715292
• Log P: 2.2388372
• Molar Refractivity: 60.6923 cm^3
• Polarizability: 23.597794 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Beige Solid

DETAILS

Toronto Research Chemicals - B297035

A benzamide derivative.