4-(diethylaminomethyl)-3-hydroxychromen-2-one

C14H17NO3 — CID 125486554

IUPAC4-(diethylaminomethyl)-3-hydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)c(=O)oc2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)9-11-10-7-5-6-8-12(10)18-14(17)13(11)16/h5-8,16H,3-4,9H2,1-2H3
InChIKeyGMCDGBLJPYLCFN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.34
Rot. Bonds4

About 4-(diethylaminomethyl)-3-hydroxychromen-2-one

4-(diethylaminomethyl)-3-hydroxychromen-2-one (PubChem CID 125486554) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-3-hydroxychromen-2-one.

Molecular Properties

Compound Name4-(diethylaminomethyl)-3-hydroxychromen-2-one
PubChem CID125486554
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(diethylaminomethyl)-3-hydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)c(=O)oc2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)9-11-10-7-5-6-8-12(10)18-14(17)13(11)16/h5-8,16H,3-4,9H2,1-2H3
InChIKeyGMCDGBLJPYLCFN-UHFFFAOYSA-N
XLogP2.34
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(diethylaminomethyl)phenanthren-9-ol
CID 102351140
CID 172712410
CID 172712410
3,4-diethylchromen-2-one
CID 11680028
3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
CID 146674933
2-(diethylaminomethyl)-1,3-benzoxazin-4-one
CID 14146192
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
N-[[3-(diethylaminomethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-2-amine
CID 62438293
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
N-[[2-(aminomethyl)-1-benzofuran-3-yl]methyl]-N-ethylpropan-1-amine
CID 62420279

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-3-hydroxychromen-2-one?
The IUPAC name of 4-(diethylaminomethyl)-3-hydroxychromen-2-one (CID 125486554) is 4-(diethylaminomethyl)-3-hydroxychromen-2-one.
What is the SMILES notation for 4-(diethylaminomethyl)-3-hydroxychromen-2-one?
The canonical SMILES for 4-(diethylaminomethyl)-3-hydroxychromen-2-one is CCN(CC)Cc1c(O)c(=O)oc2ccccc12.
What is the InChIKey of 4-(diethylaminomethyl)-3-hydroxychromen-2-one?
The InChIKey is GMCDGBLJPYLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15(4-2)9-11-10-7-5-6-8-12(10)18-14(17)13(11)16/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of 4-(diethylaminomethyl)-3-hydroxychromen-2-one?
4-(diethylaminomethyl)-3-hydroxychromen-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-3-hydroxychromen-2-one is sourced from PubChem (CID 125486554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).