4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one

C19H19NO3 — CID 9345429

IUPAC4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1ccc(NCc2cc(=O)oc3c(C)c(O)ccc23)c(C)c1
InChIInChI=1S/C19H19NO3/c1-11-4-6-16(12(2)8-11)20-10-14-9-18(22)23-19-13(3)17(21)7-5-15(14)19/h4-9,20-21H,10H2,1-3H3
InChIKeyVVZMNOOJFSHZBR-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.04
Rot. Bonds3

About 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one

4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 9345429) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID9345429
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1ccc(NCc2cc(=O)oc3c(C)c(O)ccc23)c(C)c1
InChIInChI=1S/C19H19NO3/c1-11-4-6-16(12(2)8-11)20-10-14-9-18(22)23-19-13(3)17(21)7-5-15(14)19/h4-9,20-21H,10H2,1-3H3
InChIKeyVVZMNOOJFSHZBR-UHFFFAOYSA-N
XLogP4.04
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600
7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
CID 99186000
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
CID 9265854
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067725
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one (CID 9345429) is 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one is Cc1ccc(NCc2cc(=O)oc3c(C)c(O)ccc23)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is VVZMNOOJFSHZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-4-6-16(12(2)8-11)20-10-14-9-18(22)23-19-13(3)17(21)7-5-15(14)19/h4-9,20-21H,10H2,1-3H3.
What are the key properties of 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one?
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 309.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 9345429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).