N-(2-aminoethyl)-4-nitroaniline

• ChemBase ID: 256218
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: [N+](=O)(c1ccc(NCCN)cc1)[O-]
• Canonical SMILES: NCCNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O2/c9-5-6-10-7-1-3-8(4-2-7)11(12)13/h1-4,10H,5-6,9H2
• InChIKey: CGTJUSQJKFEMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-nitroaniline
• IUPAC Traditional name: N-(2-aminoethyl)-4-nitroaniline
• Synonyms: N-(2-aminoethyl)-N-(4-nitrophenyl)amine

Database IDs

• CAS Number: 6332-77-0
• MDL Number: MFCD00466368
• PubChem SID: 164312128
• PubChem CID: 236318

CALCULATED PROPERTIES

• Acid pKa: 17.19621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4096794
• LogD (pH = 7.4): -1.5683793
• Log P: 0.5890243
• Molar Refractivity: 51.5263 cm^3
• Polarizability: 18.551731 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%