3-chloro-4-[(2-methylpentyl)oxy]aniline

• ChemBase ID: 20043
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(cc(N)ccc1OCC(CCC)C)Cl
• Canonical SMILES: CCCC(COc1ccc(cc1Cl)N)C
• InChI: InChI=1S/C12H18ClNO/c1-3-4-9(2)8-15-12-6-5-10(14)7-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
• InChIKey: LSJUQSZVDVLHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(2-methylpentyl)oxy]aniline
• IUPAC Traditional name: 3-chloro-4-[(2-methylpentyl)oxy]aniline
• Synonyms: 3-Chloro-4-[(2-methylpentyl)oxy]aniline

Database IDs

• MDL Number: MFCD08687373
• PubChem SID: 160983350
• PubChem CID: 45075251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6922762
• LogD (pH = 7.4): 3.7237177
• Log P: 3.7241337
• Molar Refractivity: 64.9726 cm^3
• Polarizability: 25.07493 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false