methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate

C13H17Br2NO3 — CID 81412150

IUPACmethyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCC(C)(C)CO
InChIInChI=1S/C13H17Br2NO3/c1-13(2,7-17)6-16-11-9(12(18)19-3)4-8(14)5-10(11)15/h4-5,16-17H,6-7H2,1-3H3
InChIKeyXWOPYKUALSVMHU-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.43
Rot. Bonds5

About methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate

methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate (PubChem CID 81412150) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
PubChem CID81412150
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Namemethyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCC(C)(C)CO
InChIInChI=1S/C13H17Br2NO3/c1-13(2,7-17)6-16-11-9(12(18)19-3)4-8(14)5-10(11)15/h4-5,16-17H,6-7H2,1-3H3
InChIKeyXWOPYKUALSVMHU-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
2-methoxy-2-methyl-N-(2,4,6-tribromophenyl)propanamide
CID 103028807
methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
CID 79473751
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate (CID 81412150) is methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate is COC(=O)c1cc(Br)cc(Br)c1NCC(C)(C)CO.
What is the InChIKey of methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
The InChIKey is XWOPYKUALSVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-13(2,7-17)6-16-11-9(12(18)19-3)4-8(14)5-10(11)15/h4-5,16-17H,6-7H2,1-3H3.
What are the key properties of methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate?
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate has a molecular weight of 395.09 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate is sourced from PubChem (CID 81412150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).