1-N-benzyl-2-chlorobenzene-1,4-diamine

• ChemBase ID: 262392
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(cc(N)ccc1NCc1ccccc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)NCc1ccccc1
• InChI: InChI=1S/C13H13ClN2/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
• InChIKey: XFSGBXYTDKQHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-2-chlorobenzene-1,4-diamine
• IUPAC Traditional name: 1-N-benzyl-2-chlorobenzene-1,4-diamine
• Synonyms: 1-N-benzyl-2-chlorobenzene-1,4-diamine

Database IDs

• MDL Number: MFCD11187042
• PubChem SID: 164318302
• PubChem CID: 18543159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7512152
• LogD (pH = 7.4): 2.9425323
• Log P: 2.9456158
• Molar Refractivity: 70.3696 cm^3
• Polarizability: 25.910408 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%