methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate

C13H18BrNO3 — CID 115128349

IUPACmethyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,12(16)18-5)15(3)9-6-7-11(17-4)10(14)8-9/h6-8H,1-5H3
InChIKeyKQKKFXCTXPJIFD-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate

methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate (PubChem CID 115128349) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
PubChem CID115128349
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,12(16)18-5)15(3)9-6-7-11(17-4)10(14)8-9/h6-8H,1-5H3
InChIKeyKQKKFXCTXPJIFD-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133943
methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate
CID 115128358
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
methyl 2-(4-methoxy-N,3,5-trimethylanilino)-2-methylpropanoate
CID 115128406
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62819415
3-bromo-4-methoxy-N',N'-dimethylbenzohydrazide
CID 78911956
methyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate (CID 115128349) is methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate is COC(=O)C(C)(C)N(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate?
The InChIKey is KQKKFXCTXPJIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,12(16)18-5)15(3)9-6-7-11(17-4)10(14)8-9/h6-8H,1-5H3.
What are the key properties of methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate?
methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate has a molecular weight of 316.20 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 115128349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).