(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate

C15H15BrN2O3 — CID 104808521

IUPAC(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OCc1ccc(Br)cn1
InChIInChI=1S/C15H15BrN2O3/c1-2-20-14-12(4-3-5-13(14)17)15(19)21-9-11-7-6-10(16)8-18-11/h3-8H,2,9,17H2,1H3
InChIKeyQRGZIWQVMXEFFP-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.18
Rot. Bonds5

About (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate

(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate (PubChem CID 104808521) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
PubChem CID104808521
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate
SMILESCCOc1c(N)cccc1C(=O)OCc1ccc(Br)cn1
InChIInChI=1S/C15H15BrN2O3/c1-2-20-14-12(4-3-5-13(14)17)15(19)21-9-11-7-6-10(16)8-18-11/h3-8H,2,9,17H2,1H3
InChIKeyQRGZIWQVMXEFFP-UHFFFAOYSA-N
XLogP3.18
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-pyridinyl)methyl 2-amino-5-methylbenzoate
CID 115622519
(5-bromo-2-pyridinyl)methyl 2-amino-4-chlorobenzoate
CID 115622511
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683
(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
CID 113386665
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
(5-bromo-2-pyridinyl)methyl diethyl phosphate
CID 159956627
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
2-[(5-bromo-2-pyridinyl)methoxy]benzamide
CID 104809676
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate?
The IUPAC name of (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate (CID 104808521) is (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate.
What is the SMILES notation for (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate?
The canonical SMILES for (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate is CCOc1c(N)cccc1C(=O)OCc1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate?
The InChIKey is QRGZIWQVMXEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-20-14-12(4-3-5-13(14)17)15(19)21-9-11-7-6-10(16)8-18-11/h3-8H,2,9,17H2,1H3.
What are the key properties of (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate?
(5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate has a molecular weight of 351.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methyl 3-amino-2-ethoxybenzoate is sourced from PubChem (CID 104808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).