1-N-[2-(dimethylamino)ethyl]benzene-1,2-diamine

• ChemBase ID: 252819
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(c(N)cccc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1ccccc1N)C
• InChI: InChI=1S/C10H17N3/c1-13(2)8-7-12-10-6-4-3-5-9(10)11/h3-6,12H,7-8,11H2,1-2H3
• InChIKey: YMYPZBOBAISUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[2-(dimethylamino)ethyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[2-(dimethylamino)ethyl]benzene-1,2-diamine
• Synonyms: N-[2-(dimethylamino)ethyl]benzene-1,2-diamine

Database IDs

• CAS Number: 78156-03-3
• MDL Number: MFCD08691161
• PubChem SID: 164308729
• PubChem CID: 522698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.572341
• LogD (pH = 7.4): -0.9488039
• Log P: 0.6357425
• Molar Refractivity: 58.9713 cm^3
• Polarizability: 21.51953 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%