5-methyl-2-(3-methylbutoxy)aniline

• ChemBase ID: 19796
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(ccc(c1)C)OCCC(C)C)N
• Canonical SMILES: CC(CCOc1ccc(cc1N)C)C
• InChI: InChI=1S/C12H19NO/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13/h4-5,8-9H,6-7,13H2,1-3H3
• InChIKey: GDDFNLRRRZCAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(3-methylbutoxy)aniline
• IUPAC Traditional name: 5-methyl-2-(3-methylbutoxy)aniline
• Synonyms: 2-(Isopentyloxy)-5-methylaniline

Database IDs

• MDL Number: MFCD08687946
• PubChem SID: 160983103
• PubChem CID: 26189434

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.049803
• LogD (pH = 7.4): 3.110161
• Log P: 3.1109881
• Molar Refractivity: 60.685 cm^3
• Polarizability: 23.132118 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false