1-phenylethane-1,2-diamine dihydrochloride

• ChemBase ID: 289682
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: Cl.Cl.NCC(N)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)N.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c9-6-8(10)7-4-2-1-3-5-7;;/h1-5,8H,6,9-10H2;2*1H
• InChIKey: ZVHIGOVJILOQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-phenylethane-1,2-diamine dihydrochloride
• Synonyms: 1-Phenylethane-1,2-diamine dihydrochloride

Database IDs

• CAS Number: 16635-94-2
• PubChem SID: 180675213
• PubChem CID: 12698224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6706355
• LogD (pH = 7.4): -1.5286188
• Log P: 0.3617975
• Molar Refractivity: 42.1514 cm^3
• Polarizability: 17.109097 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%