1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one

C21H23N3O — CID 10449501

IUPAC1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(N)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C21H23N3O/c1-4-7-18(25)16-12-23-21-15(10-6-11-17(21)22)20(16)24-19-13(2)8-5-9-14(19)3/h5-6,8-12H,4,7,22H2,1-3H3,(H,23,24)
InChIKeyCMEWHSPKEVTVRY-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.16
Rot. Bonds5

About 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one

1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10449501) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
PubChem CID10449501
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(N)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C21H23N3O/c1-4-7-18(25)16-12-23-21-15(10-6-11-17(21)22)20(16)24-19-13(2)8-5-9-14(19)3/h5-6,8-12H,4,7,22H2,1-3H3,(H,23,24)
InChIKeyCMEWHSPKEVTVRY-UHFFFAOYSA-N
XLogP5.16
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one (CID 10449501) is 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(N)cccc2c1Nc1c(C)cccc1C.
What is the InChIKey of 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is CMEWHSPKEVTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-7-18(25)16-12-23-21-15(10-6-11-17(21)22)20(16)24-19-13(2)8-5-9-14(19)3/h5-6,8-12H,4,7,22H2,1-3H3,(H,23,24).
What are the key properties of 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one?
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 333.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10449501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).