methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate

C13H15Br2NO2 — CID 63451581

IUPACmethyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C1CC1
InChIInChI=1S/C13H15Br2NO2/c1-7(8-3-4-8)16-12-10(13(17)18-2)5-9(14)6-11(12)15/h5-8,16H,3-4H2,1-2H3
InChIKeyJDHKYRYDZBNVJI-UHFFFAOYSA-N
MW377.08 g/mol
LogP4.21
Rot. Bonds4

About methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate

methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate (PubChem CID 63451581) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
PubChem CID63451581
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Namemethyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C1CC1
InChIInChI=1S/C13H15Br2NO2/c1-7(8-3-4-8)16-12-10(13(17)18-2)5-9(14)6-11(12)15/h5-8,16H,3-4H2,1-2H3
InChIKeyJDHKYRYDZBNVJI-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
2,4,6-tribromo-N-(1-cyclopentylethyl)aniline
CID 55200172
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
CID 79731064
2-amino-3,5-dibromo-N-(1-cyclopropylethyl)benzamide
CID 89420130
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
CID 64501332
methyl 2-(1-cyclopropylethylamino)pyridine-3-carboxylate
CID 60722799

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate (CID 63451581) is methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(C)C1CC1.
What is the InChIKey of methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate?
The InChIKey is JDHKYRYDZBNVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-7(8-3-4-8)16-12-10(13(17)18-2)5-9(14)6-11(12)15/h5-8,16H,3-4H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate?
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate has a molecular weight of 377.08 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate is sourced from PubChem (CID 63451581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).