ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate

C15H22BrNO2 — CID 43781192

IUPACethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(CC)C(C)C)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-5-13(10(3)4)17-14-8-7-11(9-12(14)16)15(18)19-6-2/h7-10,13,17H,5-6H2,1-4H3
InChIKeySMWROCBSLQQEQW-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.47
Rot. Bonds6

About ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate

ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate (PubChem CID 43781192) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
PubChem CID43781192
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Nameethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(CC)C(C)C)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-5-13(10(3)4)17-14-8-7-11(9-12(14)16)15(18)19-6-2/h7-10,13,17H,5-6H2,1-4H3
InChIKeySMWROCBSLQQEQW-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
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CID 43684353
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
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ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate (CID 43781192) is ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate is CCOC(=O)c1ccc(NC(CC)C(C)C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate?
The InChIKey is SMWROCBSLQQEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-13(10(3)4)17-14-8-7-11(9-12(14)16)15(18)19-6-2/h7-10,13,17H,5-6H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate?
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate has a molecular weight of 328.25 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate is sourced from PubChem (CID 43781192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).