4-chloro-1-N-propylbenzene-1,2-diamine

• ChemBase ID: 260222
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(cc(ccc1NCCC)Cl)N
• Canonical SMILES: CCCNc1ccc(cc1N)Cl
• InChI: InChI=1S/C9H13ClN2/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6,12H,2,5,11H2,1H3
• InChIKey: SBQPFRUZBQHVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N-propylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N-propylbenzene-1,2-diamine
• Synonyms: 4-chloro-1-N-propylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186901
• PubChem SID: 164316132
• PubChem CID: 28902199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0177083
• LogD (pH = 7.4): 2.0993261
• Log P: 2.100473
• Molar Refractivity: 55.0296 cm^3
• Polarizability: 19.983252 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%