[2-(2,5-dimethylphenoxy)ethyl](3-methoxypropyl)amine

• ChemBase ID: 29656
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1(c(ccc(c1)C)C)OCCNCCCOC
• Canonical SMILES: COCCCNCCOc1cc(C)ccc1C
• InChI: InChI=1S/C14H23NO2/c1-12-5-6-13(2)14(11-12)17-10-8-15-7-4-9-16-3/h5-6,11,15H,4,7-10H2,1-3H3
• InChIKey: XQAAVDBRCDVOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,5-dimethylphenoxy)ethyl](3-methoxypropyl)amine
• IUPAC Traditional name: [2-(2,5-dimethylphenoxy)ethyl](3-methoxypropyl)amine
• Synonyms: N-[2-(2,5-Dimethylphenoxy)ethyl]-3-methoxy-1-propanamine

Database IDs

• MDL Number: MFCD10688245
• PubChem SID: 160992963
• PubChem CID: 28309036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6885804
• LogD (pH = 7.4): 0.36948282
• Log P: 2.490998
• Molar Refractivity: 71.2369 cm^3
• Polarizability: 27.808468 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false