2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

C15H21BrN2O2 — CID 114888492

IUPAC2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-18-9-6-11(7-10-18)5-8-17-13-4-2-3-12(16)14(13)15(19)20/h2-4,11,17H,5-10H2,1H3,(H,19,20)
InChIKeyYREMCNARKBICFP-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.29
Rot. Bonds5

About 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (PubChem CID 114888492) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
PubChem CID114888492
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-18-9-6-11(7-10-18)5-8-17-13-4-2-3-12(16)14(13)15(19)20/h2-4,11,17H,5-10H2,1H3,(H,19,20)
InChIKeyYREMCNARKBICFP-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115678882
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327266
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
6-[2-(1-methylpiperidin-4-yl)ethylamino]pyridine-2-carboxylic acid
CID 114515932
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (CID 114888492) is 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is CN1CCC(CCNc2cccc(Br)c2C(=O)O)CC1.
What is the InChIKey of 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The InChIKey is YREMCNARKBICFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-18-9-6-11(7-10-18)5-8-17-13-4-2-3-12(16)14(13)15(19)20/h2-4,11,17H,5-10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114888492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).