3-chloro-N-(cyclopropylmethyl)-2-methylaniline

• ChemBase ID: 28960
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: c1(c(NCC2CC2)cccc1Cl)C
• Canonical SMILES: Cc1c(NCC2CC2)cccc1Cl
• InChI: InChI=1S/C11H14ClN/c1-8-10(12)3-2-4-11(8)13-7-9-5-6-9/h2-4,9,13H,5-7H2,1H3
• InChIKey: LLXUSOJALXZXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(cyclopropylmethyl)-2-methylaniline
• IUPAC Traditional name: 3-chloro-N-(cyclopropylmethyl)-2-methylaniline
• Synonyms: 3-Chloro-N-(cyclopropylmethyl)-2-methylaniline

Database IDs

• MDL Number: MFCD03211311
• PubChem SID: 160992267
• PubChem CID: 28308122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2915413
• LogD (pH = 7.4): 3.3433647
• Log P: 3.3440673
• Molar Refractivity: 58.0398 cm^3
• Polarizability: 21.730116 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