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

• ChemBase ID: 264858
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(#C)COc1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCC#C.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-2-9-13-11-5-3-10(4-6-11)7-8-12;/h1,3-6H,7-9,12H2;1H
• InChIKey: DYFZGLDXINQJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705654
• PubChem SID: 164320768
• PubChem CID: 47002304

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

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%