4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

C14H13BrN2O3 — CID 114907362

IUPAC4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(Br)ccc2C(=O)O)ccn1
InChIInChI=1S/C14H13BrN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-7-10(15)2-3-11(12)14(18)19/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyVKQLHPJHWRUMKE-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.16
Rot. Bonds5

About 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (PubChem CID 114907362) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
PubChem CID114907362
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(Br)ccc2C(=O)O)ccn1
InChIInChI=1S/C14H13BrN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-7-10(15)2-3-11(12)14(18)19/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyVKQLHPJHWRUMKE-UHFFFAOYSA-N
XLogP3.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 65342517
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
5-[(2-methoxy-4-pyridinyl)methylamino]pyridine-2-carboxylic acid
CID 113321615
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
CID 62990167
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
5-bromo-N-[(2-methoxy-4-pyridinyl)methyl]-2-methylbenzenesulfonamide
CID 36582613

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (CID 114907362) is 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is COc1cc(CNc2cc(Br)ccc2C(=O)O)ccn1.
What is the InChIKey of 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The InChIKey is VKQLHPJHWRUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-13-6-9(4-5-16-13)8-17-12-7-10(15)2-3-11(12)14(18)19/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 114907362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).