1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

C21H22N2O3 — CID 10089242

IUPAC1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C21H22N2O3/c1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h4,6-11,24-25H,3,5,12H2,1-2H3,(H,22,23)
InChIKeyZKYFHAWQHKYTSK-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.47
Rot. Bonds6

About 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10089242) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10089242
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C21H22N2O3/c1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h4,6-11,24-25H,3,5,12H2,1-2H3,(H,22,23)
InChIKeyZKYFHAWQHKYTSK-UHFFFAOYSA-N
XLogP4.47
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (CID 10089242) is 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccc(O)cc1C.
What is the InChIKey of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is ZKYFHAWQHKYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-5-19(26)17-11-22-20-14(12-24)6-4-7-16(20)21(17)23-18-9-8-15(25)10-13(18)2/h4,6-11,24-25H,3,5,12H2,1-2H3,(H,22,23).
What are the key properties of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10089242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).