2-[(ethylamino)methyl]benzonitrile hydrochloride

• ChemBase ID: 263629
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N#Cc1c(CNCC)cccc1.Cl
• Canonical SMILES: CCNCc1ccccc1C#N.Cl
• InChI: InChI=1S/C10H12N2.ClH/c1-2-12-8-10-6-4-3-5-9(10)7-11;/h3-6,12H,2,8H2,1H3;1H
• InChIKey: REGPNOCFMPUPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylamino)methyl]benzonitrile hydrochloride
• IUPAC Traditional name: 2-[(ethylamino)methyl]benzonitrile hydrochloride
• Synonyms: 2-[(ethylamino)methyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD13196137
• PubChem SID: 164319539
• PubChem CID: 45792386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0632199
• LogD (pH = 7.4): 0.60868716
• Log P: 1.7444987
• Molar Refractivity: 49.7762 cm^3
• Polarizability: 19.231958 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%