1-N-ethyl-4-methylbenzene-1,2-diamine

• ChemBase ID: 260214
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(ccc(c1)C)NCC)N
• Canonical SMILES: CCNc1ccc(cc1N)C
• InChI: InChI=1S/C9H14N2/c1-3-11-9-5-4-7(2)6-8(9)10/h4-6,11H,3,10H2,1-2H3
• InChIKey: BNXHASWEPWWAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethyl-4-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-ethyl-4-methylbenzene-1,2-diamine
• Synonyms: 1-N-ethyl-4-methylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD11645470
• PubChem SID: 164316124
• PubChem CID: 14243606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1587952
• LogD (pH = 7.4): 1.4811746
• Log P: 1.4873273
• Molar Refractivity: 50.742 cm^3
• Polarizability: 18.071568 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%