[2-(prop-2-yn-1-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 272648
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(#C)COc1c(CN)cccc1.Cl
• Canonical SMILES: C#CCOc1ccccc1CN.Cl
• InChI: InChI=1S/C10H11NO.ClH/c1-2-7-12-10-6-4-3-5-9(10)8-11;/h1,3-6H,7-8,11H2;1H
• InChIKey: RIIILOUMTUZYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(prop-2-yn-1-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(prop-2-yn-1-yloxy)phenyl]methanamine hydrochloride
• Synonyms: [2-(prop-2-yn-1-yloxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18380733
• PubChem SID: 164328558
• PubChem CID: 50988698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7240992
• LogD (pH = 7.4): -0.38219184
• Log P: 1.1694261
• Molar Refractivity: 48.5748 cm^3
• Polarizability: 18.807293 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%