3-{[(4-methylpentyl)oxy]methyl}aniline

• ChemBase ID: 264526
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(N)cccc1COCCCC(C)C
• Canonical SMILES: CC(CCCOCc1cccc(c1)N)C
• InChI: InChI=1S/C13H21NO/c1-11(2)5-4-8-15-10-12-6-3-7-13(14)9-12/h3,6-7,9,11H,4-5,8,10,14H2,1-2H3
• InChIKey: CXSWULYDUVAFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11196364
• PubChem SID: 164320436
• PubChem CID: 28995423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0559788
• LogD (pH = 7.4): 3.075331
• Log P: 3.0755835
• Molar Refractivity: 65.3487 cm^3
• Polarizability: 25.067593 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%