(butan-2-yl)[2-(2-methylphenoxy)butyl]amine

• ChemBase ID: 29620
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(OC(CNC(CC)C)CC)c(C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1C)CNC(CC)C
• InChI: InChI=1S/C15H25NO/c1-5-13(4)16-11-14(6-2)17-15-10-8-7-9-12(15)3/h7-10,13-14,16H,5-6,11H2,1-4H3
• InChIKey: ZLRXPNIPFMUIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[2-(2-methylphenoxy)butyl]amine
• IUPAC Traditional name: [2-(2-methylphenoxy)butyl](sec-butyl)amine
• Synonyms: N-(sec-Butyl)-2-(2-methylphenoxy)-1-butanamine

Database IDs

• MDL Number: MFCD10688209
• PubChem SID: 160992927
• PubChem CID: 46736333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98099124
• LogD (pH = 7.4): 1.6891396
• Log P: 4.1995955
• Molar Refractivity: 72.921 cm^3
• Polarizability: 29.070425 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