[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate

C14H18BrNO3 — CID 71823678

IUPAC[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESCCCCN(C)C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-3-4-9-16(2)13(17)10-19-14(18)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJOMJCTTUPOWPNS-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.86
Rot. Bonds6

About [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate

[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 71823678) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID71823678
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESCCCCN(C)C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-3-4-9-16(2)13(17)10-19-14(18)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJOMJCTTUPOWPNS-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;propyl 2-bromobenzoate
CID 90697369
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 109006261
2-bromo-N,N-dibutylbenzamide
CID 2843235
ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
N-(2-bromophenyl)-N'-butyl-N'-methylpropanediamide
CID 108952078
2-bromo-N-butyl-N-ethylbenzamide
CID 2164030
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
ethyl 2-[(2-bromobenzoyl)-methylamino]acetate
CID 54982790
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate (CID 71823678) is [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate is CCCCN(C)C(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is JOMJCTTUPOWPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-4-9-16(2)13(17)10-19-14(18)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate?
[2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 328.21 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 71823678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).