N-benzyl-5-chloro-2-methylaniline

• ChemBase ID: 29215
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c1(NCc2ccccc2)cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)NCc1ccccc1)C
• InChI: InChI=1S/C14H14ClN/c1-11-7-8-13(15)9-14(11)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• InChIKey: QYSCIEUYCPKLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-chloro-2-methylaniline
• IUPAC Traditional name: N-benzyl-5-chloro-2-methylaniline
• Synonyms: N-Benzyl-5-chloro-2-methylaniline

Database IDs

• MDL Number: MFCD10687833
• PubChem SID: 160992522
• PubChem CID: 17604682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.285069
• LogD (pH = 7.4): 4.2879267
• Log P: 4.287963
• Molar Refractivity: 70.7104 cm^3
• Polarizability: 26.539734 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false