7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one

C13H22N2O — CID 123682999

IUPAC7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one
SMILESCCCCC1=CC(=O)NC2CC(N)CCC12
InChIInChI=1S/C13H22N2O/c1-2-3-4-9-7-13(16)15-12-8-10(14)5-6-11(9)12/h7,10-12H,2-6,8,14H2,1H3,(H,15,16)
InChIKeyZHNQSJWNBJZCST-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.73
Rot. Bonds3

About 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one

7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one (PubChem CID 123682999) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one
PubChem CID123682999
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one
SMILESCCCCC1=CC(=O)NC2CC(N)CCC12
InChIInChI=1S/C13H22N2O/c1-2-3-4-9-7-13(16)15-12-8-10(14)5-6-11(9)12/h7,10-12H,2-6,8,14H2,1H3,(H,15,16)
InChIKeyZHNQSJWNBJZCST-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one (CID 123682999) is 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one is CCCCC1=CC(=O)NC2CC(N)CCC12.
What is the InChIKey of 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one?
The InChIKey is ZHNQSJWNBJZCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-3-4-9-7-13(16)15-12-8-10(14)5-6-11(9)12/h7,10-12H,2-6,8,14H2,1H3,(H,15,16).
What are the key properties of 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one?
7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-butyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-2-one is sourced from PubChem (CID 123682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).