4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one

C21H22BrNO3 — CID 9001422

IUPAC4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccc([C@H](C)NCc2cc(=O)oc3c(C)c(C)ccc23)cc1Br
InChIInChI=1S/C21H22BrNO3/c1-12-5-7-17-16(10-20(24)26-21(17)13(12)2)11-23-14(3)15-6-8-19(25-4)18(22)9-15/h5-10,14,23H,11H2,1-4H3/t14-/m0/s1
InChIKeyRSAJFJJEDWZCFX-AWEZNQCLSA-N
MW416.32 g/mol
LogP5.03
Rot. Bonds5

About 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one

4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9001422) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID9001422
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccc([C@H](C)NCc2cc(=O)oc3c(C)c(C)ccc23)cc1Br
InChIInChI=1S/C21H22BrNO3/c1-12-5-7-17-16(10-20(24)26-21(17)13(12)2)11-23-14(3)15-6-8-19(25-4)18(22)9-15/h5-10,14,23H,11H2,1-4H3/t14-/m0/s1
InChIKeyRSAJFJJEDWZCFX-AWEZNQCLSA-N
XLogP5.03
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.03
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

4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one (CID 9001422) is 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one is COc1ccc([C@H](C)NCc2cc(=O)oc3c(C)c(C)ccc23)cc1Br.
What is the InChIKey of 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is RSAJFJJEDWZCFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-12-5-7-17-16(10-20(24)26-21(17)13(12)2)11-23-14(3)15-6-8-19(25-4)18(22)9-15/h5-10,14,23H,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one?
4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 416.32 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9001422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).