1-N-(2H3)methylbenzene-1,2-diamine

• ChemBase ID: 174174
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1ccc(c(c1)N)NC
• Canonical SMILES: CNc1ccccc1N
• InChI: InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3
• InChIKey: RPKCLSMBVQLWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(^2H₃)methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-(^2H₃)methylbenzene-1,2-diamine
• Synonyms: 1-Amino-2-methylaminobenzene Dihydrochloride; N-Methyl-o-phenylenediamine Dihydrochloride; N-Methyl-o-phenylenediamine-d3, Dihydrochloride

Database IDs

• PubChem SID: 164230084
• PubChem CID: 45039879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5054294
• LogD (pH = 7.4): 0.6154971
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.461244 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Methanol
• Apperance: Pink Powder