2-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 264915
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(#C)COc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)OCC#C
• InChI: InChI=1S/C11H13NO/c1-2-9-13-11-5-3-10(4-6-11)7-8-12/h1,3-6H,7-9,12H2
• InChIKey: FLTIEIVNYBTONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(prop-2-yn-1-yloxy)phenyl]ethanamine
• Synonyms: 2-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12804497
• PubChem SID: 164320825
• PubChem CID: 11185355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5530019
• LogD (pH = 7.4): -0.86598897
• Log P: 1.4580872
• Molar Refractivity: 53.3298 cm^3
• Polarizability: 20.575857 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%