ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate

C15H22BrNO3 — CID 106675161

IUPACethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(C)(C)OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-5-20-14(18)11-6-7-13(12(16)10-11)17-9-8-15(2,3)19-4/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeySTACZXQABZIJTM-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate

ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate (PubChem CID 106675161) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
PubChem CID106675161
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(C)(C)OC)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-5-20-14(18)11-6-7-13(12(16)10-11)17-9-8-15(2,3)19-4/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeySTACZXQABZIJTM-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
CID 102975647
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43781190
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate (CID 106675161) is ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate is CCOC(=O)c1ccc(NCCC(C)(C)OC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate?
The InChIKey is STACZXQABZIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-20-14(18)11-6-7-13(12(16)10-11)17-9-8-15(2,3)19-4/h6-7,10,17H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate?
ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate has a molecular weight of 344.25 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate is sourced from PubChem (CID 106675161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).