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

• ChemBase ID: 262454
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: N(c1c(cc(N)cc1)Cl)C(c1ccccc1)C
• Canonical SMILES: Nc1ccc(c(c1)Cl)NC(c1ccccc1)C
• InChI: InChI=1S/C14H15ClN2/c1-10(11-5-3-2-4-6-11)17-14-8-7-12(16)9-13(14)15/h2-10,17H,16H2,1H3
• InChIKey: CLZDEJWNOZKAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11187007
• PubChem SID: 164318364
• PubChem CID: 43115341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1701992
• LogD (pH = 7.4): 3.3591542
• Log P: 3.3621907
• Molar Refractivity: 74.7884 cm^3
• Polarizability: 27.754055 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%