2-(2,5-dichlorophenyl)ethan-1-amine

• ChemBase ID: 180080
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: NCCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: NCCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2
• InChIKey: KSKAHYBZLQUACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)ethanamine
• Synonyms: 2,5-Dichlorophenethylamine

Database IDs

• CAS Number: 56133-86-9
• PubChem SID: 164235990
• PubChem CID: 51051592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4071832
• LogD (pH = 7.4): 0.38770965
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.193968 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true