3-(butan-2-yloxy)-N-methylaniline

• ChemBase ID: 28835
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1c(OC(CC)C)cccc1NC
• Canonical SMILES: CCC(Oc1cccc(c1)NC)C
• InChI: InChI=1S/C11H17NO/c1-4-9(2)13-11-7-5-6-10(8-11)12-3/h5-9,12H,4H2,1-3H3
• InChIKey: IZBXQFUTDVLWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)-N-methylaniline
• IUPAC Traditional name: N-methyl-3-(sec-butoxy)aniline
• Synonyms: 3-(sec-Butoxy)-N-methylaniline

Database IDs

• MDL Number: MFCD10687536
• PubChem SID: 160992142
• PubChem CID: 46736148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5615432
• LogD (pH = 7.4): 2.5839646
• Log P: 2.584258
• Molar Refractivity: 56.4064 cm^3
• Polarizability: 21.364555 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false