3-chloro-4-(dimethylamino)benzene-1-carboximidamide

• ChemBase ID: 240630
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(c(ccc(C(=N)N)c1)N(C)C)Cl
• Canonical SMILES: NC(=N)c1ccc(c(c1)Cl)N(C)C
• InChI: InChI=1S/C9H12ClN3/c1-13(2)8-4-3-6(9(11)12)5-7(8)10/h3-5H,1-2H3,(H3,11,12)
• InChIKey: VLIRUYGJJADBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(dimethylamino)benzene-1-carboximidamide
• IUPAC Traditional name: 3-chloro-4-(dimethylamino)benzenecarboximidamide
• Synonyms: 3-chloro-4-(dimethylamino)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD17291410
• PubChem SID: 164296540
• PubChem CID: 63088387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8096297
• LogD (pH = 7.4): -0.8074981
• Log P: 1.6058028
• Molar Refractivity: 66.9639 cm^3
• Polarizability: 20.714046 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%