3-methyl-4-[(2-methylpentyl)oxy]aniline

• ChemBase ID: 20345
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(OCC(CCC)C)ccc(c1)N)C
• Canonical SMILES: CCCC(COc1ccc(cc1C)N)C
• InChI: InChI=1S/C13H21NO/c1-4-5-10(2)9-15-13-7-6-12(14)8-11(13)3/h6-8,10H,4-5,9,14H2,1-3H3
• InChIKey: RPWYHDSUMUHWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(2-methylpentyl)oxy]aniline
• IUPAC Traditional name: 3-methyl-4-[(2-methylpentyl)oxy]aniline
• Synonyms: 3-Methyl-4-[(2-methylpentyl)oxy]aniline

Database IDs

• MDL Number: MFCD08688260
• PubChem SID: 160983652
• PubChem CID: 45075283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3953574
• LogD (pH = 7.4): 3.6295187
• Log P: 3.6335106
• Molar Refractivity: 65.209 cm^3
• Polarizability: 24.977182 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false