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

C13H18BrNO2 — CID 43684340

IUPACethyl 3-bromo-4-(butan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-9(3)15-12-7-6-10(8-11(12)14)13(16)17-5-2/h6-9,15H,4-5H2,1-3H3
InChIKeyYQYFAAONNOVHFW-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.84
Rot. Bonds5

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

ethyl 3-bromo-4-(butan-2-ylamino)benzoate (PubChem CID 43684340) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-(butan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(butan-2-ylamino)benzoate
PubChem CID43684340
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 3-bromo-4-(butan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-9(3)15-12-7-6-10(8-11(12)14)13(16)17-5-2/h6-9,15H,4-5H2,1-3H3
InChIKeyYQYFAAONNOVHFW-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
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-(prop-2-enoylamino)benzoate
CID 43623883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(butan-2-ylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(butan-2-ylamino)benzoate (CID 43684340) is ethyl 3-bromo-4-(butan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(butan-2-ylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(butan-2-ylamino)benzoate is CCOC(=O)c1ccc(NC(C)CC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(butan-2-ylamino)benzoate?
The InChIKey is YQYFAAONNOVHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-9(3)15-12-7-6-10(8-11(12)14)13(16)17-5-2/h6-9,15H,4-5H2,1-3H3.
What are the key properties of ethyl 3-bromo-4-(butan-2-ylamino)benzoate?
ethyl 3-bromo-4-(butan-2-ylamino)benzoate has a molecular weight of 300.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(butan-2-ylamino)benzoate is sourced from PubChem (CID 43684340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).