methyl({[2-(prop-2-yn-1-yloxy)phenyl]methyl})amine hydrochloride

• ChemBase ID: 271302
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(#C)COc1c(CNC)cccc1.Cl
• Canonical SMILES: CNCc1ccccc1OCC#C.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-3-8-13-11-7-5-4-6-10(11)9-12-2;/h1,4-7,12H,8-9H2,2H3;1H
• InChIKey: KAKNIBJSDRDYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(prop-2-yn-1-yloxy)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: methyl({[2-(prop-2-yn-1-yloxy)phenyl]methyl})amine hydrochloride
• Synonyms: methyl({[2-(prop-2-yn-1-yloxy)phenyl]methyl})amine hydrochloride

Database IDs

• MDL Number: MFCD17078404
• PubChem SID: 164327212
• PubChem CID: 50988529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4642847
• LogD (pH = 7.4): -0.040691588
• Log P: 1.6020064
• Molar Refractivity: 53.3494 cm^3
• Polarizability: 20.653095 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%