1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one

C16H22N2O — CID 68915017

IUPAC1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one
SMILESCCC(=O)N1CCCC2Cc3ccc(N)cc3CC21
InChIInChI=1S/C16H22N2O/c1-2-16(19)18-7-3-4-12-8-11-5-6-14(17)9-13(11)10-15(12)18/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3
InChIKeyQXHRFXKIABXMIA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.38
Rot. Bonds1

About 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one

1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one (PubChem CID 68915017) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one
PubChem CID68915017
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one
SMILESCCC(=O)N1CCCC2Cc3ccc(N)cc3CC21
InChIInChI=1S/C16H22N2O/c1-2-16(19)18-7-3-4-12-8-11-5-6-14(17)9-13(11)10-15(12)18/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3
InChIKeyQXHRFXKIABXMIA-UHFFFAOYSA-N
XLogP2.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one?
The IUPAC name of 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one (CID 68915017) is 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one.
What is the SMILES notation for 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one?
The canonical SMILES for 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one is CCC(=O)N1CCCC2Cc3ccc(N)cc3CC21.
What is the InChIKey of 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one?
The InChIKey is QXHRFXKIABXMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-16(19)18-7-3-4-12-8-11-5-6-14(17)9-13(11)10-15(12)18/h5-6,9,12,15H,2-4,7-8,10,17H2,1H3.
What are the key properties of 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one?
1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one has a molecular weight of 258.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one is sourced from PubChem (CID 68915017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).