1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 229447
• Molecular Formular: C14H17ClN2
• Molecular Mass: 248.75118
• Monoisotopic Mass: 248.10802623
• SMILES: c1(c(N)cccc1)NCCc1ccccc1.Cl
• Canonical SMILES: Nc1ccccc1NCCc1ccccc1.Cl
• InChI: InChI=1S/C14H16N2.ClH/c15-13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12;/h1-9,16H,10-11,15H2;1H
• InChIKey: YCXDYHIRHFPVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-(2-phenylethyl)benzene-1,2-diamine hydrochloride
• Synonyms: N-(2-aminophenyl)-N-(2-phenylethyl)amine hydrochloride

Database IDs

• CAS Number: 41625-94-9
• MDL Number: MFCD07276079
• PubChem SID: 164285357
• PubChem CID: 18774571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.486618
• LogD (pH = 7.4): 2.6280932
• Log P: 2.6302323
• Molar Refractivity: 70.3198 cm^3
• Polarizability: 25.8618 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%
• Salt Data: HCl