N-(2-aminoethyl)-2-methylquinolin-4-amine

• ChemBase ID: 16497
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c12c(nc(cc1NCCN)C)cccc2
• Canonical SMILES: NCCNc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C12H15N3/c1-9-8-12(14-7-6-13)10-4-2-3-5-11(10)15-9/h2-5,8H,6-7,13H2,1H3,(H,14,15)
• InChIKey: JDSBUPUXYPOCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-methylquinolin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-2-methylquinolin-4-amine
• Synonyms: N*1*-(2-Methyl-quinolin-4-yl)-ethane-1,2-diamine; (2-aminoethyl)(2-methyl-4-quinolinyl)amine

Database IDs

• CAS Number: 81528-71-4
• MDL Number: MFCD07391195
• PubChem SID: 160979804
• PubChem CID: 6471895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.852794
• LogD (pH = 7.4): -2.4526196
• Log P: 0.93806493
• Molar Refractivity: 62.7144 cm^3
• Polarizability: 25.12627 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false