1-(4-amino-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 243757
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2c(C(CC1)N)cccc2)C(=O)C
• Canonical SMILES: CC(=O)N1CCC(c2c1cccc2)N
• InChI: InChI=1S/C11H14N2O/c1-8(14)13-7-6-10(12)9-4-2-3-5-11(9)13/h2-5,10H,6-7,12H2,1H3
• InChIKey: UBTOHKCMZLCVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(4-amino-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD20295712
• PubChem SID: 164299667
• PubChem CID: 59657880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7773426
• LogD (pH = 7.4): -1.528079
• Log P: 0.14899255
• Molar Refractivity: 55.0769 cm^3
• Polarizability: 21.524698 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%