2-pyridin-3-ylethyl 3-amino-4-bromobenzoate

C14H13BrN2O2 — CID 63263115

IUPAC2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCCc2cccnc2)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c15-12-4-3-11(8-13(12)16)14(18)19-7-5-10-2-1-6-17-9-10/h1-4,6,8-9H,5,7,16H2
InChIKeyXTUMBYOVQCBBRC-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.83
Rot. Bonds4

About 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate

2-pyridin-3-ylethyl 3-amino-4-bromobenzoate (PubChem CID 63263115) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
PubChem CID63263115
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCCc2cccnc2)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c15-12-4-3-11(8-13(12)16)14(18)19-7-5-10-2-1-6-17-9-10/h1-4,6,8-9H,5,7,16H2
InChIKeyXTUMBYOVQCBBRC-UHFFFAOYSA-N
XLogP2.83
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-ylethyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 71967557
2-pyridin-3-ylethyl 3-aminothiophene-2-carboxylate
CID 63263035
2-pyridin-3-ylethyl 3-amino-2-methylbenzoate
CID 63262806
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
2-pyridin-3-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 55169977
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
3-amino-4-bromo-N-pyridin-3-ylbenzamide
CID 61090533
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
pyridine;2-pyridin-3-ylethyl acetate
CID 23213945
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate?
The IUPAC name of 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate (CID 63263115) is 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate?
The canonical SMILES for 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate is Nc1cc(C(=O)OCCc2cccnc2)ccc1Br.
What is the InChIKey of 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate?
The InChIKey is XTUMBYOVQCBBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-12-4-3-11(8-13(12)16)14(18)19-7-5-10-2-1-6-17-9-10/h1-4,6,8-9H,5,7,16H2.
What are the key properties of 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate?
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate has a molecular weight of 321.17 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 63263115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).