butyl[2-(4-methylphenoxy)ethyl]amine

• ChemBase ID: 29041
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(ccc(cc1)C)OCCNCCCC
• Canonical SMILES: CCCCNCCOc1ccc(cc1)C
• InChI: InChI=1S/C13H21NO/c1-3-4-9-14-10-11-15-13-7-5-12(2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: BWHPBHJWZHBGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[2-(4-methylphenoxy)ethyl]amine
• IUPAC Traditional name: butyl[2-(4-methylphenoxy)ethyl]amine
• Synonyms: N-[2-(4-Methylphenoxy)ethyl]-1-butanamine

Database IDs

• MDL Number: MFCD02633065
• PubChem SID: 160992348
• PubChem CID: 2262695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.086332515
• LogD (pH = 7.4): 0.98112535
• Log P: 3.2884915
• Molar Refractivity: 64.1604 cm^3
• Polarizability: 25.376019 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false