7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one

C15H19NO4 — CID 79390669

IUPAC7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(O)ccc12)CC(C)(C)O
InChIInChI=1S/C15H19NO4/c1-15(2,19)9-16(3)8-10-6-14(18)20-13-7-11(17)4-5-12(10)13/h4-7,17,19H,8-9H2,1-3H3
InChIKeySXDOEMMQMIQVLI-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds4

About 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one

7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one (PubChem CID 79390669) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
PubChem CID79390669
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(O)ccc12)CC(C)(C)O
InChIInChI=1S/C15H19NO4/c1-15(2,19)9-16(3)8-10-6-14(18)20-13-7-11(17)4-5-12(10)13/h4-7,17,19H,8-9H2,1-3H3
InChIKeySXDOEMMQMIQVLI-UHFFFAOYSA-N
XLogP1.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-octylchromen-2-one
CID 139771377
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one (CID 79390669) is 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one is CN(Cc1cc(=O)oc2cc(O)ccc12)CC(C)(C)O.
What is the InChIKey of 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one?
The InChIKey is SXDOEMMQMIQVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,19)9-16(3)8-10-6-14(18)20-13-7-11(17)4-5-12(10)13/h4-7,17,19H,8-9H2,1-3H3.
What are the key properties of 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one?
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one is sourced from PubChem (CID 79390669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).