4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one

C19H18BrNO3 — CID 8515574

IUPAC4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)Cc3ccccc3Br)cc(=O)oc12
InChIInChI=1S/C19H18BrNO3/c1-12-17(22)8-7-15-14(9-18(23)24-19(12)15)11-21(2)10-13-5-3-4-6-16(13)20/h3-9,22H,10-11H2,1-2H3
InChIKeyPSLPIICMMGJZAL-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.20
Rot. Bonds4

About 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 8515574) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID8515574
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)Cc3ccccc3Br)cc(=O)oc12
InChIInChI=1S/C19H18BrNO3/c1-12-17(22)8-7-15-14(9-18(23)24-19(12)15)11-21(2)10-13-5-3-4-6-16(13)20/h3-9,22H,10-11H2,1-2H3
InChIKeyPSLPIICMMGJZAL-UHFFFAOYSA-N
XLogP4.20
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.20
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

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CID 135887003
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CID 52728159
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 46551841
N-(2,6-dichlorophenyl)-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 27253817
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 55424966
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
CID 9304335
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 8515574) is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN(C)Cc3ccccc3Br)cc(=O)oc12.
What is the InChIKey of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is PSLPIICMMGJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12-17(22)8-7-15-14(9-18(23)24-19(12)15)11-21(2)10-13-5-3-4-6-16(13)20/h3-9,22H,10-11H2,1-2H3.
What are the key properties of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 388.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 8515574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).