1-N-(2-methoxyethyl)benzene-1,2-diamine

• ChemBase ID: 261583
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(N)cccc1)NCCOC
• Canonical SMILES: COCCNc1ccccc1N
• InChI: InChI=1S/C9H14N2O/c1-12-7-6-11-9-5-3-2-4-8(9)10/h2-5,11H,6-7,10H2,1H3
• InChIKey: KMEAJFHRQKGXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-methoxyethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-methoxyethyl)benzene-1,2-diamine
• Synonyms: 1-N-(2-methoxyethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11186912
• PubChem SID: 164317493
• PubChem CID: 10261452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51654917
• LogD (pH = 7.4): 0.56940514
• Log P: 0.5701225
• Molar Refractivity: 51.9957 cm^3
• Polarizability: 18.82463 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%