4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate

• ChemBase ID: 127475
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: O=C(Oc1cc(C)c(cc1)/N=C/N(C)C)NC
• Canonical SMILES: CNC(=O)Oc1ccc(c(c1)C)/N=C/N(C)C
• InChI: InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)
• InChIKey: NPCUJHYOBSHUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate
• IUPAC Traditional name: 4-{[(dimethylamino)methylidene]amino}-3-methylphenyl N-methylcarbamate
• Synonyms: Formparanate

Database IDs

• CAS Number: 17702-57-7
• PubChem SID: 162221794
• PubChem CID: 28699
• Chemspider ID: 16738632
• Wikipedia Title: Formparanate

CALCULATED PROPERTIES

• Acid pKa: 14.771998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19048274
• LogD (pH = 7.4): -0.05177629
• Log P: 1.5903366
• Molar Refractivity: 68.6594 cm^3
• Polarizability: 25.028097 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true