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

C14H24N2O — CID 66794527

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one
SMILESNCCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C14H24N2O/c15-10-4-3-9-14(17)16-11-5-7-12-6-1-2-8-13(12)16/h8,12H,1-7,9-11,15H2
InChIKeyKBXKXYBKSSOOIR-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.42
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one (PubChem CID 66794527) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one
PubChem CID66794527
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one
SMILESNCCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C14H24N2O/c15-10-4-3-9-14(17)16-11-5-7-12-6-1-2-8-13(12)16/h8,12H,1-7,9-11,15H2
InChIKeyKBXKXYBKSSOOIR-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)-5-aminopentan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one (CID 66794527) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one is NCCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one?
The InChIKey is KBXKXYBKSSOOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c15-10-4-3-9-14(17)16-11-5-7-12-6-1-2-8-13(12)16/h8,12H,1-7,9-11,15H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one has a molecular weight of 236.36 g/mol, XLogP of 2.42, 4 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)-5-aminopentan-1-one is sourced from PubChem (CID 66794527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).