6-amino-1-ethyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118386
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)CC
• Canonical SMILES: CCN1C(=O)CCc2c1ccc(c2)N
• InChI: InChI=1S/C11H14N2O/c1-2-13-10-5-4-9(12)7-8(10)3-6-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: JJLRYSSROUZRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-ethyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-1-ethyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-amino-1-ethyl-3,4-dihydroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD11987122
• PubChem SID: 162090236
• PubChem CID: 43446541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8981148
• LogD (pH = 7.4): 0.90843374
• Log P: 0.9085669
• Molar Refractivity: 56.7508 cm^3
• Polarizability: 21.137356 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.968

Product Information

• Purity: 95+%