N-(2-aminoethyl)-4-chloroaniline

• ChemBase ID: 24807
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1(NCCN)ccc(Cl)cc1
• Canonical SMILES: NCCNc1ccc(cc1)Cl
• InChI: InChI=1S/C8H11ClN2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,11H,5-6,10H2
• InChIKey: FFWHGUZSQPOQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-chloroaniline
• IUPAC Traditional name: N-(2-aminoethyl)-4-chloroaniline
• Synonyms: N-(2-Aminoethyl)-N-(4-chlorophenyl)amine

Database IDs

• CAS Number: 14088-84-7
• MDL Number: MFCD09971812
• PubChem SID: 160988114
• PubChem CID: 12666393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7459913
• LogD (pH = 7.4): -0.9043248
• Log P: 1.2530848
• Molar Refractivity: 49.0064 cm^3
• Polarizability: 18.52554 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false