5-bromo-2-(cyclohexylmethoxy)aniline

• ChemBase ID: 20566
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(cc(ccc1OCC1CCCCC1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)OCC1CCCCC1
• InChI: InChI=1S/C13H18BrNO/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
• InChIKey: AYACYMKRWGZHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(cyclohexylmethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(cyclohexylmethoxy)aniline
• Synonyms: 5-Bromo-2-(cyclohexylmethoxy)phenylamine

Database IDs

• MDL Number: MFCD08686973
• PubChem SID: 160983873
• PubChem CID: 26190364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8628168
• LogD (pH = 7.4): 3.8695974
• Log P: 3.8696845
• Molar Refractivity: 70.5894 cm^3
• Polarizability: 27.037628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false