3-(3-methylbutoxy)aniline

• ChemBase ID: 264150
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1c(N)cccc1OCCC(C)C
• Canonical SMILES: CC(CCOc1cccc(c1)N)C
• InChI: InChI=1S/C11H17NO/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-5,8-9H,6-7,12H2,1-2H3
• InChIKey: HIZQGOGXVNCCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)aniline
• IUPAC Traditional name: 3-(3-methylbutoxy)aniline
• Synonyms: 3-(3-methylbutoxy)aniline

Database IDs

• MDL Number: MFCD06800852
• PubChem SID: 164320060
• PubChem CID: 16641254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5811856
• LogD (pH = 7.4): 2.5973566
• Log P: 2.5975666
• Molar Refractivity: 55.6438 cm^3
• Polarizability: 21.365467 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%