1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 272310
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(#C)COc1cc(C(N)C)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)C(N)C
• InChI: InChI=1S/C11H13NO/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h1,4-6,8-9H,7,12H2,2H3
• InChIKey: ZOQWYVSXOPJBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethanamine
• Synonyms: 1-[3-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12765273
• PubChem SID: 164328220
• PubChem CID: 23226213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4148965
• LogD (pH = 7.4): -0.5968967
• Log P: 1.586001
• Molar Refractivity: 52.9936 cm^3
• Polarizability: 20.652456 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%