1-(4-ethoxyphenyl)propan-1-amine

• ChemBase ID: 26800
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)OCC)C(N)CC
• Canonical SMILES: CCOc1ccc(cc1)C(CC)N
• InChI: InChI=1S/C11H17NO/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5-8,11H,3-4,12H2,1-2H3
• InChIKey: CXGWGKBEIXPOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 1-(4-ethoxyphenyl)propan-1-amine
• Synonyms: 1-(4-Ethoxyphenyl)propan-1-amine; 1-(4-ethoxyphenyl)-1-propanamine

Database IDs

• CAS Number: 925608-01-1
• MDL Number: MFCD09431258
• PubChem SID: 160990107
• PubChem CID: 16640647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77104294
• LogD (pH = 7.4): -0.04358597
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3
• Polarizability: 21.758512 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false