4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one

C19H18BrNO2 — CID 7928687

IUPAC4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
SMILESCc1cc(NCc2cc(=O)oc3c(C)c(C)ccc23)ccc1Br
InChIInChI=1S/C19H18BrNO2/c1-11-4-6-16-14(9-18(22)23-19(16)13(11)3)10-21-15-5-7-17(20)12(2)8-15/h4-9,21H,10H2,1-3H3
InChIKeyRETGUUDDRRAQLM-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.09
Rot. Bonds3

About 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one

4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one (PubChem CID 7928687) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
PubChem CID7928687
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
SMILESCc1cc(NCc2cc(=O)oc3c(C)c(C)ccc23)ccc1Br
InChIInChI=1S/C19H18BrNO2/c1-11-4-6-16-14(9-18(22)23-19(16)13(11)3)10-21-15-5-7-17(20)12(2)8-15/h4-9,21H,10H2,1-3H3
InChIKeyRETGUUDDRRAQLM-UHFFFAOYSA-N
XLogP5.09
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067725
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9001422
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2115115
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one (CID 7928687) is 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one is Cc1cc(NCc2cc(=O)oc3c(C)c(C)ccc23)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one?
The InChIKey is RETGUUDDRRAQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-11-4-6-16-14(9-18(22)23-19(16)13(11)3)10-21-15-5-7-17(20)12(2)8-15/h4-9,21H,10H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one?
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one has a molecular weight of 372.26 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 7928687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).