1-N-(2-phenylethyl)benzene-1,4-diamine

• ChemBase ID: 229456
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N(c1ccc(N)cc1)CCc1ccccc1
• Canonical SMILES: Nc1ccc(cc1)NCCc1ccccc1
• InChI: InChI=1S/C14H16N2/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11,15H2
• InChIKey: YQDUTMLEOLCPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-phenylethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(2-phenylethyl)benzene-1,4-diamine
• Synonyms: N-Phenethyl-benzene-1,4-diamine

Database IDs

• CAS Number: 39563-55-8
• MDL Number: MFCD02703514
• PubChem SID: 164285366
• PubChem CID: 2316538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3819435
• LogD (pH = 7.4): 2.543825
• Log P: 2.6302323
• Molar Refractivity: 70.3198 cm^3
• Polarizability: 25.860115 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%