1-(3-propoxyphenyl)ethan-1-amine

• ChemBase ID: 26806
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(cc(OCCC)ccc1)C(N)C
• Canonical SMILES: CCCOc1cccc(c1)C(N)C
• InChI: InChI=1S/C11H17NO/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h4-6,8-9H,3,7,12H2,1-2H3
• InChIKey: GOORERYFOCDRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-propoxyphenyl)ethanamine
• Synonyms: 1-(3-Propoxyphenyl)ethanamine

Database IDs

• CAS Number: 925650-26-6
• MDL Number: MFCD09434006
• PubChem SID: 160990113
• PubChem CID: 16640677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76411
• LogD (pH = 7.4): 0.04881326
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3
• Polarizability: 21.758574 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