3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one

C19H19BrN2O3 — CID 168982880

IUPAC3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
SMILESCN(C)Cc1c(Cc2cccc(N)c2Br)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H19BrN2O3/c1-22(2)10-15-13-7-6-12(23)9-17(13)25-19(24)14(15)8-11-4-3-5-16(21)18(11)20/h3-7,9,23H,8,10,21H2,1-2H3
InChIKeyFDQWMIUMCRVNNB-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.50
Rot. Bonds4

About 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one

3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one (PubChem CID 168982880) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
PubChem CID168982880
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
SMILESCN(C)Cc1c(Cc2cccc(N)c2Br)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H19BrN2O3/c1-22(2)10-15-13-7-6-12(23)9-17(13)25-19(24)14(15)8-11-4-3-5-16(21)18(11)20/h3-7,9,23H,8,10,21H2,1-2H3
InChIKeyFDQWMIUMCRVNNB-UHFFFAOYSA-N
XLogP3.50
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
CID 168982974
3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
CID 168982928
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
CID 88930307
CID 88930307
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
CID 171565865
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one (CID 168982880) is 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one is CN(C)Cc1c(Cc2cccc(N)c2Br)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one?
The InChIKey is FDQWMIUMCRVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-22(2)10-15-13-7-6-12(23)9-17(13)25-19(24)14(15)8-11-4-3-5-16(21)18(11)20/h3-7,9,23H,8,10,21H2,1-2H3.
What are the key properties of 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one?
3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one has a molecular weight of 403.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 168982880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).