[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate

C11H13BrN2O3 — CID 113367175

IUPAC[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
SMILESCNC(=O)CCOC(=O)c1cccc(N)c1Br
InChIInChI=1S/C11H13BrN2O3/c1-14-9(15)5-6-17-11(16)7-3-2-4-8(13)10(7)12/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyYUJHEDRGCSFOIH-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.32
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate

[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate (PubChem CID 113367175) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
PubChem CID113367175
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
SMILESCNC(=O)CCOC(=O)c1cccc(N)c1Br
InChIInChI=1S/C11H13BrN2O3/c1-14-9(15)5-6-17-11(16)7-3-2-4-8(13)10(7)12/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyYUJHEDRGCSFOIH-UHFFFAOYSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.32
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

3-amino-2-bromo-N-methylbenzamide
CID 100681188
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
CID 55060431
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
3-amino-2-methoxy-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913762
(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
CID 113367174
cyclopropylmethoxymethyl 3-amino-2-bromobenzoate
CID 106930497
3-[(2-bromo-3-pyridinyl)oxy]-N-methylpropanamide
CID 65101915
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate (CID 113367175) is [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate is CNC(=O)CCOC(=O)c1cccc(N)c1Br.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate?
The InChIKey is YUJHEDRGCSFOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-14-9(15)5-6-17-11(16)7-3-2-4-8(13)10(7)12/h2-4H,5-6,13H2,1H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate?
[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate has a molecular weight of 301.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate is sourced from PubChem (CID 113367175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).