3-ethynyl-N-(propan-2-yl)aniline

• ChemBase ID: 269914
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C(#C)c1cc(NC(C)C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)NC(C)C
• InChI: InChI=1S/C11H13N/c1-4-10-6-5-7-11(8-10)12-9(2)3/h1,5-9,12H,2-3H3
• InChIKey: CTRKEMNNTVYILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-N-(propan-2-yl)aniline
• IUPAC Traditional name: 3-ethynyl-N-isopropylaniline
• Synonyms: 3-ethynyl-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11138242
• PubChem SID: 164325824
• PubChem CID: 28422009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2901046
• LogD (pH = 7.4): 2.3691351
• Log P: 2.370242
• Molar Refractivity: 50.5915 cm^3
• Polarizability: 19.61106 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%