(butan-2-yl)[2-(2-methoxyphenoxy)propyl]amine

• ChemBase ID: 29621
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1(OC(CNC(CC)C)C)c(OC)cccc1
• Canonical SMILES: CCC(NCC(Oc1ccccc1OC)C)C
• InChI: InChI=1S/C14H23NO2/c1-5-11(2)15-10-12(3)17-14-9-7-6-8-13(14)16-4/h6-9,11-12,15H,5,10H2,1-4H3
• InChIKey: PPVGEGCKQVFECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[2-(2-methoxyphenoxy)propyl]amine
• IUPAC Traditional name: [2-(2-methoxyphenoxy)propyl](sec-butyl)amine
• Synonyms: N-[2-(2-Methoxyphenoxy)propyl]-2-butanamine

Database IDs

• MDL Number: MFCD10688210
• PubChem SID: 160992928
• PubChem CID: 46736334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20902765
• LogD (pH = 7.4): 0.5480796
• Log P: 3.0059803
• Molar Refractivity: 69.819 cm^3
• Polarizability: 27.94972 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false