1-N-methylbenzene-1,3-diamine

• ChemBase ID: 260276
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: c1c(NC)cccc1N
• Canonical SMILES: CNc1cccc(c1)N
• InChI: InChI=1S/C7H10N2/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
• InChIKey: DYNWNNKAUGBOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-methylbenzene-1,3-diamine
• Synonyms: 1-N-methylbenzene-1,3-diamine

Database IDs

• MDL Number: MFCD11132708
• PubChem SID: 164316186
• PubChem CID: 5151957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3864081
• LogD (pH = 7.4): 0.6132758
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.460266 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%