N-ethyl-3-(3-methylbutoxy)aniline

• ChemBase ID: 29470
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(NCC)cccc1OCCC(C)C
• Canonical SMILES: CCNc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C13H21NO/c1-4-14-12-6-5-7-13(10-12)15-9-8-11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3
• InChIKey: GUWJLABPDDVANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-ethyl-3-(3-methylbutoxy)aniline
• Synonyms: N-Ethyl-3-(isopentyloxy)aniline

Database IDs

• MDL Number: MFCD10688070
• PubChem SID: 160992777
• PubChem CID: 28308800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2176874
• LogD (pH = 7.4): 3.2555735
• Log P: 3.2560787
• Molar Refractivity: 65.8858 cm^3
• Polarizability: 25.05612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false