1-N-ethylbenzene-1,4-diamine

• ChemBase ID: 276534
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1(NCC)ccc(N)cc1
• Canonical SMILES: CCNc1ccc(cc1)N
• InChI: InChI=1S/C8H12N2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,10H,2,9H2,1H3
• InChIKey: SKIBELYSXFYZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-ethylbenzene-1,4-diamine
• Synonyms: 1-N-ethylbenzene-1,4-diamine

Database IDs

• MDL Number: MFCD11186960
• PubChem SID: 164332444
• PubChem CID: 13783595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33213258
• LogD (pH = 7.4): 0.8752305
• Log P: 0.9739059
• Molar Refractivity: 45.7008 cm^3
• Polarizability: 16.304533 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%