N-(2-aminoethyl)quinolin-2-amine hydrochloride

• ChemBase ID: 262477
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1c(NCCN)ccc2c1cccc2.Cl
• Canonical SMILES: NCCNc1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-7-8-13-11-6-5-9-3-1-2-4-10(9)14-11;/h1-6H,7-8,12H2,(H,13,14);1H
• InChIKey: WRDCMVCKMYZNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)quinolin-2-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)quinolin-2-amine hydrochloride
• Synonyms: N-(2-aminoethyl)quinolin-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12913176
• PubChem SID: 164318387
• PubChem CID: 45792086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6303729
• LogD (pH = 7.4): -0.75530595
• Log P: 1.4011524
• Molar Refractivity: 58.4364 cm^3
• Polarizability: 23.364265 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%