4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine

• ChemBase ID: 241887
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1(cc(NC)ccc1Cl)NC
• Canonical SMILES: CNc1ccc(c(c1)NC)Cl
• InChI: InChI=1S/C8H11ClN2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5,10-11H,1-2H3
• InChIKey: FCHYSYNQVWBQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine
• IUPAC Traditional name: 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine
• Synonyms: 4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine

Database IDs

• MDL Number: MFCD20686037
• PubChem SID: 164297797
• PubChem CID: 56632187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4706386
• LogD (pH = 7.4): 1.5221494
• Log P: 1.5228467
• Molar Refractivity: 51.2504 cm^3
• Polarizability: 18.145557 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%