4-(1-aminoethyl)benzonitrile hydrochloride

• ChemBase ID: 256777
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: N#Cc1ccc(cc1)C(N)C.Cl
• Canonical SMILES: N#Cc1ccc(cc1)C(N)C.Cl
• InChI: InChI=1S/C9H10N2.ClH/c1-7(11)9-4-2-8(6-10)3-5-9;/h2-5,7H,11H2,1H3;1H
• InChIKey: KZLPYAMQKGFHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(1-aminoethyl)benzonitrile hydrochloride
• Synonyms: 4-(1-aminoethyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099473
• PubChem SID: 164312687
• PubChem CID: 42937397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6282058
• LogD (pH = 7.4): -0.79934555
• Log P: 1.3716855
• Molar Refractivity: 44.6718 cm^3
• Polarizability: 17.384611 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%