2-butoxy-4-methylaniline

• ChemBase ID: 19880
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(ccc(c1)C)N)OCCCC
• Canonical SMILES: CCCCOc1cc(C)ccc1N
• InChI: InChI=1S/C11H17NO/c1-3-4-7-13-11-8-9(2)5-6-10(11)12/h5-6,8H,3-4,7,12H2,1-2H3
• InChIKey: ZCJQXTICAKXGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-4-methylaniline
• IUPAC Traditional name: 2-butoxy-4-methylaniline
• Synonyms: 2-Butoxy-4-methylaniline

Database IDs

• MDL Number: MFCD08687153
• PubChem SID: 160983187
• PubChem CID: 24708940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.736162
• LogD (pH = 7.4): 2.8227441
• Log P: 2.823969
• Molar Refractivity: 56.1364 cm^3
• Polarizability: 21.2864 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false