1-N,1-N-diethylbenzene-1,2-diamine

• ChemBase ID: 47585
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(N(CC)CC)c(N)cccc1
• Canonical SMILES: CCN(c1ccccc1N)CC
• InChI: InChI=1S/C10H16N2/c1-3-12(4-2)10-8-6-5-7-9(10)11/h5-8H,3-4,11H2,1-2H3
• InChIKey: YNAKESQZGPZDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-diethylbenzene-1,2-diamine
• Synonyms: N~1~,N~1~-diethyl-1,2-benzenediamine

Database IDs

• CAS Number: 19056-34-9
• MDL Number: MFCD01120263
• PubChem SID: 162052348
• PubChem CID: 437497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6732179
• LogD (pH = 7.4): 1.9607444
• Log P: 1.9659796
• Molar Refractivity: 54.6842 cm^3
• Polarizability: 19.997786 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false