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

C21H22N2O3 — CID 10337944

IUPAC1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(O)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H22N2O3/c1-12(2)21(26)17-10-22-19-14(11-24)5-4-6-16(19)20(17)23-18-8-7-15(25)9-13(18)3/h4-10,12,24-25H,11H2,1-3H3,(H,22,23)
InChIKeyNJPKTOOYCKVHLI-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.32
Rot. Bonds5

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

1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 10337944) 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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID10337944
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one
SMILESCc1cc(O)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12
InChIInChI=1S/C21H22N2O3/c1-12(2)21(26)17-10-22-19-14(11-24)5-4-6-16(19)20(17)23-18-8-7-15(25)9-13(18)3/h4-10,12,24-25H,11H2,1-3H3,(H,22,23)
InChIKeyNJPKTOOYCKVHLI-UHFFFAOYSA-N
XLogP4.32
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
CID 3081087
Ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
CID 1272562
4-[(5-hydroxy-2-methylphenyl)amino]-N-(propan-2-yl)quinoline-6-carboxamide
CID 25023831
2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494801
6,7-Dimethoxy-4-(o-tolylamino)quinoline-3-carboxamide
CID 44570804
Ethyl 4-amino-6-methoxyquinoline-3-carboxylate
CID 16644472
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
1-[8-(2-Hydroxy-ethoxy)-4-(4-hydroxy-2-methyl-phenylamino)-quinolin-3-yl]-butan-1-one
CID 9821224
3-Butyryl-4-(4-hydroxy-2-methylphenylamino)-6-hydroxyquinoline
CID 10042634
3-Butyryl-4-(4-hydroxy-2-methylphenylamino)-8-fluoroquinoline
CID 10042756
1-[8-Hydroxymethyl-4-(4-hydroxy-2-methyl-phenylamino)-quinolin-3-yl]-butan-1-one
CID 10089242
3-Butyryl-4-(4-hydroxy-2-methylphenylamino)-8-acetylquinoline
CID 10090040

Frequently Asked Questions

What is the IUPAC name of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one (CID 10337944) is 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one is Cc1cc(O)ccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12.
What is the InChIKey of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is NJPKTOOYCKVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12(2)21(26)17-10-22-19-14(11-24)5-4-6-16(19)20(17)23-18-8-7-15(25)9-13(18)3/h4-10,12,24-25H,11H2,1-3H3,(H,22,23).
What are the key properties of 1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one?
1-[8-(hydroxymethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.32, 5 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]-2-methylpropan-1-one is sourced from PubChem (CID 10337944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).