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

• ChemBase ID: 260234
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(NC(C)C)c(N)cccc1Cl
• Canonical SMILES: CC(Nc1c(N)cccc1Cl)C
• InChI: InChI=1S/C9H13ClN2/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6,12H,11H2,1-2H3
• InChIKey: YIILUJIILCYFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N-(propan-2-yl)benzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N-isopropylbenzene-1,2-diamine
• Synonyms: 6-chloro-1-N-(propan-2-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186903
• PubChem SID: 164316144
• PubChem CID: 10702658

CALCULATED PROPERTIES

• Acid pKa: 19.378197
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9730067
• LogD (pH = 7.4): 1.994248
• Log P: 1.9945257
• Molar Refractivity: 54.9244 cm^3
• Polarizability: 19.99844 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%