4-chloro-N-(2-methylprop-2-en-1-yl)aniline

• ChemBase ID: 245412
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(=C)(CNc1ccc(Cl)cc1)C
• Canonical SMILES: CC(=C)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClN/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,12H,1,7H2,2H3
• InChIKey: VTMSNLIMCKQLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-methylprop-2-en-1-yl)aniline
• IUPAC Traditional name: 4-chloro-N-(2-methylprop-2-en-1-yl)aniline
• Synonyms: 4-chloro-N-(2-methylprop-2-en-1-yl)aniline

Database IDs

• MDL Number: MFCD16470641
• PubChem SID: 164301322
• PubChem CID: 15749631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0030434
• LogD (pH = 7.4): 3.0244005
• Log P: 3.0246797
• Molar Refractivity: 54.5013 cm^3
• Polarizability: 20.444891 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.829

Product Information

• Purity: 95%