N-[(1E)-(dimethylamino)methylidene]benzamide

• ChemBase ID: 54079
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N(/C=N/C(=O)c1ccccc1)(C)C
• Canonical SMILES: CN(/C=N/C(=O)c1ccccc1)C
• InChI: InChI=1S/C10H12N2O/c1-12(2)8-11-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3/b11-8+
• InChIKey: DKWUEAZDXGFDFD-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-(dimethylamino)methylidene]benzamide
• IUPAC Traditional name: N-[(1E)-(dimethylamino)methylidene]benzamide
• Synonyms: N-[1-Dimethylaminomethylidene]benzamide

Database IDs

• CAS Number: 41876-75-9
• MDL Number: MFCD00187256
• PubChem SID: 162058842
• PubChem CID: 4309686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9134592
• LogD (pH = 7.4): 0.92100894
• Log P: 0.92110604
• Molar Refractivity: 52.2603 cm^3
• Polarizability: 19.599707 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%