(3-{3-[(hydroxyimino)methyl]phenyl}prop-2-yn-1-yl)dimethylamine

• ChemBase ID: 82871
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N(=C\c1cc(ccc1)C#CCN(C)C)/O
• Canonical SMILES: O/N=C/c1cccc(c1)C#CCN(C)C
• InChI: InChI=1S/C12H14N2O/c1-14(2)8-4-7-11-5-3-6-12(9-11)10-13-15/h3,5-6,9-10,15H,8H2,1-2H3
• InChIKey: YNDFBDFNMLUKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{3-[(hydroxyimino)methyl]phenyl}prop-2-yn-1-yl)dimethylamine
• IUPAC Traditional name: (3-{3-[(hydroxyimino)methyl]phenyl}prop-2-yn-1-yl)dimethylamine
• Synonyms: 3-[3-(dimethylamino)prop-1-ynyl]benzaldehyde oxime

Database IDs

• CAS Number: 175203-68-6
• MDL Number: MFCD00178755
• PubChem SID: 162069990
• PubChem CID: 9582250

CALCULATED PROPERTIES

• Acid pKa: 7.4290648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18216656
• LogD (pH = 7.4): 1.3910761
• Log P: 1.5123236
• Molar Refractivity: 60.6383 cm^3
• Polarizability: 23.208527 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true