3,4-diamino-N,N-dimethylbenzamide

• ChemBase ID: 245300
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(c1cc(c(cc1)N)N)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)N)N)C
• InChI: InChI=1S/C9H13N3O/c1-12(2)9(13)6-3-4-7(10)8(11)5-6/h3-5H,10-11H2,1-2H3
• InChIKey: IFXIZQSFJBDAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N,N-dimethylbenzamide
• IUPAC Traditional name: 3,4-diamino-N,N-dimethylbenzamide
• Synonyms: 3,4-diamino-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD18338463
• PubChem SID: 164301210
• PubChem CID: 20356984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39054808
• LogD (pH = 7.4): -0.38666344
• Log P: -0.38661367
• Molar Refractivity: 54.3306 cm^3
• Polarizability: 19.127071 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.784

Product Information

• Purity: 95%