1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one

C17H21NO — CID 11184404

IUPAC1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one
SMILESCCc1cc2cc(C(=O)CC(C)C)ccc2nc1C
InChIInChI=1S/C17H21NO/c1-5-13-9-15-10-14(17(19)8-11(2)3)6-7-16(15)18-12(13)4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyHTRSCSAGTJUVRL-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.33
Rot. Bonds4

About 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one

1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one (PubChem CID 11184404) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one
PubChem CID11184404
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one
SMILESCCc1cc2cc(C(=O)CC(C)C)ccc2nc1C
InChIInChI=1S/C17H21NO/c1-5-13-9-15-10-14(17(19)8-11(2)3)6-7-16(15)18-12(13)4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyHTRSCSAGTJUVRL-UHFFFAOYSA-N
XLogP4.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one (CID 11184404) is 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one is CCc1cc2cc(C(=O)CC(C)C)ccc2nc1C.
What is the InChIKey of 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one?
The InChIKey is HTRSCSAGTJUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-5-13-9-15-10-14(17(19)8-11(2)3)6-7-16(15)18-12(13)4/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one?
1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one has a molecular weight of 255.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methylquinolin-6-yl)-3-methylbutan-1-one is sourced from PubChem (CID 11184404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).