1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one

C13H22N2O — CID 66794659

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one
SMILESNCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C13H22N2O/c14-9-3-8-13(16)15-10-4-6-11-5-1-2-7-12(11)15/h7,11H,1-6,8-10,14H2
InChIKeyJBJZRWVWDYDWEV-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.03
Rot. Bonds3

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one (PubChem CID 66794659) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one
PubChem CID66794659
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one
SMILESNCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C13H22N2O/c14-9-3-8-13(16)15-10-4-6-11-5-1-2-7-12(11)15/h7,11H,1-6,8-10,14H2
InChIKeyJBJZRWVWDYDWEV-UHFFFAOYSA-N
XLogP2.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one (CID 66794659) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one is NCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one?
The InChIKey is JBJZRWVWDYDWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c14-9-3-8-13(16)15-10-4-6-11-5-1-2-7-12(11)15/h7,11H,1-6,8-10,14H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one is sourced from PubChem (CID 66794659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).