4-chloro-1-N-(propan-2-yl)benzene-1,2-diamine

• ChemBase ID: 89377
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: Nc1c(ccc(c1)Cl)NC(C)C
• Canonical SMILES: CC(Nc1ccc(cc1N)Cl)C
• InChI: InChI=1S/C9H13ClN2/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6,12H,11H2,1-2H3
• InChIKey: JZZYUYHBBMUCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N-(propan-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N-isopropylbenzene-1,2-diamine
• Synonyms: 5-Chloro-2-(isopropylamino)aniline

Database IDs

• MDL Number: MFCD00084956
• PubChem SID: 162076257
• PubChem CID: 2735745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8979903
• LogD (pH = 7.4): 1.993166
• Log P: 1.9945257
• Molar Refractivity: 54.9244 cm^3
• Polarizability: 19.983181 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant