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

• ChemBase ID: 118409
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CCc2c1ccc(c2)N
• InChI: InChI=1S/C12H16N2O/c1-2-7-14-11-5-4-10(13)8-9(11)3-6-12(14)15/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: WUMCZVXYJVHZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987151
• PubChem SID: 162090239
• PubChem CID: 43446598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4201813
• LogD (pH = 7.4): 1.4309503
• Log P: 1.4310893
• Molar Refractivity: 61.2748 cm^3
• Polarizability: 22.979645 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.582
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%; 95+%