3-{[(prop-2-en-1-yl)amino]methyl}benzonitrile

• ChemBase ID: 264967
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N#Cc1cc(CNCC=C)ccc1
• Canonical SMILES: C=CCNCc1cccc(c1)C#N
• InChI: InChI=1S/C11H12N2/c1-2-6-13-9-11-5-3-4-10(7-11)8-12/h2-5,7,13H,1,6,9H2
• InChIKey: APXXCLRLVMXMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(prop-2-en-1-yl)amino]methyl}benzonitrile
• IUPAC Traditional name: 3-[(prop-2-en-1-ylamino)methyl]benzonitrile
• Synonyms: 3-[(prop-2-en-1-ylamino)methyl]benzonitrile

Database IDs

• MDL Number: MFCD11138034
• PubChem SID: 164320877
• PubChem CID: 28419859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87333614
• LogD (pH = 7.4): 0.6597774
• Log P: 2.1189406
• Molar Refractivity: 54.1903 cm^3
• Polarizability: 20.845379 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%