N-methyl-4-(prop-2-yn-1-yloxy)aniline

• ChemBase ID: 271833
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(#C)COc1ccc(NC)cc1
• Canonical SMILES: CNc1ccc(cc1)OCC#C
• InChI: InChI=1S/C10H11NO/c1-3-8-12-10-6-4-9(11-2)5-7-10/h1,4-7,11H,8H2,2H3
• InChIKey: OCDDSDVCUYZTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(prop-2-yn-1-yloxy)aniline
• IUPAC Traditional name: N-methyl-4-(prop-2-yn-1-yloxy)aniline
• Synonyms: N-methyl-4-(prop-2-yn-1-yloxy)aniline

Database IDs

• MDL Number: MFCD12784609
• PubChem SID: 164327743
• PubChem CID: 50989046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1328025
• LogD (pH = 7.4): 1.5087161
• Log P: 1.5164357
• Molar Refractivity: 50.2952 cm^3
• Polarizability: 18.41483 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%