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

• ChemBase ID: 261001
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(#C)COc1cc(CN)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)CN
• InChI: InChI=1S/C10H11NO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h1,3-5,7H,6,8,11H2
• InChIKey: HJRRIIDDJBGOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798957
• PubChem SID: 164316911
• PubChem CID: 50989745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8104147
• LogD (pH = 7.4): -0.81177884
• Log P: 1.1694261
• Molar Refractivity: 48.5748 cm^3
• Polarizability: 18.80708 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%