[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

C14H19BrN2O3 — CID 7149206

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H19BrN2O3/c1-9(2)5-6-17-13(18)8-20-14(19)11-7-10(15)3-4-12(11)16/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,18)
InChIKeyALTPKDJTJRNSMJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.35
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149206) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149206
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H19BrN2O3/c1-9(2)5-6-17-13(18)8-20-14(19)11-7-10(15)3-4-12(11)16/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,18)
InChIKeyALTPKDJTJRNSMJ-UHFFFAOYSA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
CID 7149189
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611578
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 102946796
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149206) is [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is CC(C)CCNC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is ALTPKDJTJRNSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)5-6-17-13(18)8-20-14(19)11-7-10(15)3-4-12(11)16/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 343.22 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).