2-(aminomethyl)-4-chloro-N-methylaniline

• ChemBase ID: 803934
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: N(c1c(cc(cc1)Cl)CN)C
• Canonical SMILES: NCc1cc(Cl)ccc1NC
• InChI: InChI=1S/C8H11ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,5,10H2,1H3
• InChIKey: XBJNIZDQMKEBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-chloro-N-methylaniline
• IUPAC Traditional name: 2-(aminomethyl)-4-chloro-N-methylaniline
• Synonyms: 2-(AMINOMETHYL)-4-CHLORO-N-METHYLBENZENAMINE

Database IDs

• CAS Number: 940874-97-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7148303
• LogD (pH = 7.4): -0.36455342
• Log P: 1.175837
• Molar Refractivity: 49.53 cm^3
• Polarizability: 18.521822 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%