1-N-ethylbenzene-1,3-diamine

• ChemBase ID: 260143
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1c(NCC)cccc1N
• Canonical SMILES: CCNc1cccc(c1)N
• InChI: InChI=1S/C8H12N2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,10H,2,9H2,1H3
• InChIKey: WLAWDMHLJNVGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132710
• PubChem SID: 164316053
• PubChem CID: 16069767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6980795
• LogD (pH = 7.4): 0.96911234
• Log P: 0.9739059
• Molar Refractivity: 45.7008 cm^3
• Polarizability: 16.306063 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%