4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid

C15H15BrN2O2 — CID 114907475

IUPAC4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
SMILESCCc1cccnc1CNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-2-10-4-3-7-17-14(10)9-18-13-8-11(16)5-6-12(13)15(19)20/h3-8,18H,2,9H2,1H3,(H,19,20)
InChIKeyFKUAOGNTPTZEHQ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid

4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid (PubChem CID 114907475) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
PubChem CID114907475
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
SMILESCCc1cccnc1CNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-2-10-4-3-7-17-14(10)9-18-13-8-11(16)5-6-12(13)15(19)20/h3-8,18H,2,9H2,1H3,(H,19,20)
InChIKeyFKUAOGNTPTZEHQ-UHFFFAOYSA-N
XLogP3.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-2-pyridinyl)methylamino]-4-methoxybenzoic acid
CID 82735434
3-chloro-2-[(3-ethyl-2-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 107062918
2-[(3-ethyl-2-pyridinyl)methylamino]-3-methylbenzoic acid
CID 107112351
2-[(3-ethyl-2-pyridinyl)methylamino]-6-fluorobenzoic acid
CID 82754906
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid
CID 82737243
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
4,5-dichloro-2-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 82740922
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
2-[(3-ethyl-2-pyridinyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554285
2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 82736346

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid (CID 114907475) is 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid is CCc1cccnc1CNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid?
The InChIKey is FKUAOGNTPTZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-10-4-3-7-17-14(10)9-18-13-8-11(16)5-6-12(13)15(19)20/h3-8,18H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid?
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 114907475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).