5-chloro-2-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29227
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(NCc2cc(OC(C)C)ccc2)cc(ccc1C)Cl
• Canonical SMILES: CC(Oc1cccc(c1)CNc1cc(Cl)ccc1C)C
• InChI: InChI=1S/C17H20ClNO/c1-12(2)20-16-6-4-5-14(9-16)11-19-17-10-15(18)8-7-13(17)3/h4-10,12,19H,11H2,1-3H3
• InChIKey: AFURYTCCPVIEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 5-chloro-N-[(3-isopropoxyphenyl)methyl]-2-methylaniline
• Synonyms: 5-Chloro-N-(3-isopropoxybenzyl)-2-methylaniline

Database IDs

• MDL Number: MFCD10687845
• PubChem SID: 160992534
• PubChem CID: 28308502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9008036
• LogD (pH = 7.4): 4.9036384
• Log P: 4.9036746
• Molar Refractivity: 86.341 cm^3
• Polarizability: 32.72918 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false