3-(aminomethyl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 281455
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(c1cc(CN)ccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)c1cccc(c1)CN
• InChI: InChI=1S/C11H12N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8,12H2,(H,13,14)
• InChIKey: VEDFHJICKSZISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(prop-2-yn-1-yl)benzamide
• Synonyms: 3-(aminomethyl)-N-prop-2-ynylbenzamide

Database IDs

• MDL Number: MFCD12913247
• PubChem SID: 180666986
• PubChem CID: 45792600

CALCULATED PROPERTIES

• Acid pKa: 14.732136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5066073
• LogD (pH = 7.4): -1.2021546
• Log P: 0.40141365
• Molar Refractivity: 56.0867 cm^3
• Polarizability: 20.948935 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%