4-[1-(ethylamino)ethyl]benzonitrile hydrochloride

• ChemBase ID: 258424
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N#Cc1ccc(cc1)C(NCC)C.Cl
• Canonical SMILES: CCNC(c1ccc(cc1)C#N)C.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-3-13-9(2)11-6-4-10(8-12)5-7-11;/h4-7,9,13H,3H2,1-2H3;1H
• InChIKey: LHFMBKJCSBIHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(ethylamino)ethyl]benzonitrile hydrochloride
• IUPAC Traditional name: 4-[1-(ethylamino)ethyl]benzonitrile hydrochloride
• Synonyms: 4-[1-(ethylamino)ethyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11817034
• PubChem SID: 164314334
• PubChem CID: 42948140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0301979
• LogD (pH = 7.4): -0.04785682
• Log P: 2.161074
• Molar Refractivity: 54.195 cm^3
• Polarizability: 21.077726 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%