4-chloro-N-(cyclopropylmethyl)aniline

• ChemBase ID: 29419
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(CC1)CNc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NCC1CC1
• InChI: InChI=1S/C10H12ClN/c11-9-3-5-10(6-4-9)12-7-8-1-2-8/h3-6,8,12H,1-2,7H2
• InChIKey: WFMRFDUZTOOYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(cyclopropylmethyl)aniline
• IUPAC Traditional name: 4-chloro-N-(cyclopropylmethyl)aniline
• Synonyms: 4-Chloro-N-(cyclopropylmethyl)aniline

Database IDs

• MDL Number: MFCD03211296
• PubChem SID: 160992726
• PubChem CID: 12427530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7583404
• LogD (pH = 7.4): 2.8296561
• Log P: 2.8306458
• Molar Refractivity: 52.9986 cm^3
• Polarizability: 19.953274 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