[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

C13H17BrN2O3 — CID 7149205

IUPAC[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyQLGWVYWLDPNXLP-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.10
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149205) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149205
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyQLGWVYWLDPNXLP-UHFFFAOYSA-N
XLogP2.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
CID 7149189
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
[2-(butylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620389
2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
CID 81207148

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149205) is [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is CCCCNC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is QLGWVYWLDPNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-3-6-16-12(17)8-19-13(18)10-7-9(14)4-5-11(10)15/h4-5,7H,2-3,6,8,15H2,1H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 329.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).