(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate

C14H13BrN2O3 — CID 104808534

IUPAC(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cncc(Br)c2)ccc1N
InChIInChI=1S/C14H13BrN2O3/c1-19-13-5-10(2-3-12(13)16)14(18)20-8-9-4-11(15)7-17-6-9/h2-7H,8,16H2,1H3
InChIKeyIHFLZWIXBXZKSS-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.79
Rot. Bonds4

About (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate

(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate (PubChem CID 104808534) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
PubChem CID104808534
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cncc(Br)c2)ccc1N
InChIInChI=1S/C14H13BrN2O3/c1-19-13-5-10(2-3-12(13)16)14(18)20-8-9-4-11(15)7-17-6-9/h2-7H,8,16H2,1H3
InChIKeyIHFLZWIXBXZKSS-UHFFFAOYSA-N
XLogP2.79
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
CID 104808390
2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104800203
methyl 4-amino-3-methoxybenzoate
CID 602411
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75519729
3-bromo-5-[(2-methoxyphenoxy)methyl]pyridine
CID 115580496
2-(5-bromo-3-pyridinyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 104799303
(5-methyl-3-pyridinyl)methyl 2-amino-5-methoxybenzoate
CID 102878358
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
2-(5-bromo-3-pyridinyl)-1-(4-methoxyphenyl)ethanone
CID 112693818
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate (CID 104808534) is (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCc2cncc(Br)c2)ccc1N.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate?
The InChIKey is IHFLZWIXBXZKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-19-13-5-10(2-3-12(13)16)14(18)20-8-9-4-11(15)7-17-6-9/h2-7H,8,16H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate?
(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate has a molecular weight of 337.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104808534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).