methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate

C14H19Br2NO3 — CID 43787141

IUPACmethyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
SMILESCCOc1c(Br)cc(CNC(C)(C)C(=O)OC)cc1Br
InChIInChI=1S/C14H19Br2NO3/c1-5-20-12-10(15)6-9(7-11(12)16)8-17-14(2,3)13(18)19-4/h6-7,17H,5,8H2,1-4H3
InChIKeyZGMBRXOZKQJGCX-UHFFFAOYSA-N
MW409.12 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate

methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 43787141) has the molecular formula C14H19Br2NO3 and a molecular weight of 409.12 g/mol. Its IUPAC name is methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
PubChem CID43787141
Molecular FormulaC14H19Br2NO3
Molecular Weight409.12 g/mol
Exact Mass406.97
IUPAC Namemethyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
SMILESCCOc1c(Br)cc(CNC(C)(C)C(=O)OC)cc1Br
InChIInChI=1S/C14H19Br2NO3/c1-5-20-12-10(15)6-9(7-11(12)16)8-17-14(2,3)13(18)19-4/h6-7,17H,5,8H2,1-4H3
InChIKeyZGMBRXOZKQJGCX-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
CID 66159734
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743703
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
CID 43725940
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate (CID 43787141) is methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate is CCOc1c(Br)cc(CNC(C)(C)C(=O)OC)cc1Br.
What is the InChIKey of methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is ZGMBRXOZKQJGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3/c1-5-20-12-10(15)6-9(7-11(12)16)8-17-14(2,3)13(18)19-4/h6-7,17H,5,8H2,1-4H3.
What are the key properties of methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 409.12 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43787141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).