6-amino-1-(3-methylbutyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118412
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CCc2c1ccc(c2)N)C
• InChI: InChI=1S/C14H20N2O/c1-10(2)7-8-16-13-5-4-12(15)9-11(13)3-6-14(16)17/h4-5,9-10H,3,6-8,15H2,1-2H3
• InChIKey: RBVQUOCYRUOZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987154
• PubChem SID: 162102964
• PubChem CID: 43446543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1509273
• LogD (pH = 7.4): 2.162527
• Log P: 2.162677
• Molar Refractivity: 70.4244 cm^3
• Polarizability: 26.666056 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.382

Product Information

• Purity: 95+%