[3-amino-2-(3-ethoxypropoxy)propyl]benzene

• ChemBase ID: 15393
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: C(c1ccccc1)C(OCCCOCC)CN
• Canonical SMILES: CCOCCCOC(Cc1ccccc1)CN
• InChI: InChI=1S/C14H23NO2/c1-2-16-9-6-10-17-14(12-15)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12,15H2,1H3
• InChIKey: VSICIGKEHOHMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-2-(3-ethoxypropoxy)propyl]benzene
• IUPAC Traditional name: [3-amino-2-(3-ethoxypropoxy)propyl]benzene
• Synonyms: 2-(3-Ethoxypropoxy)-3-phenylpropylamine

Database IDs

• MDL Number: MFCD06247408
• PubChem SID: 160978700
• PubChem CID: 45074941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1975806
• LogD (pH = 7.4): -0.12509151
• Log P: 1.7702593
• Molar Refractivity: 70.6576 cm^3
• Polarizability: 27.901073 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false