3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid

C15H21BrN2O2 — CID 102822587

IUPAC3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
SMILESCCN1CCC(CNc2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-18-5-3-11(4-6-18)10-17-14-8-12(15(19)20)7-13(16)9-14/h7-9,11,17H,2-6,10H2,1H3,(H,19,20)
InChIKeyVNVVJYSXFMQFMS-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.29
Rot. Bonds5

About 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid

3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid (PubChem CID 102822587) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
PubChem CID102822587
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
SMILESCCN1CCC(CNc2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-18-5-3-11(4-6-18)10-17-14-8-12(15(19)20)7-13(16)9-14/h7-9,11,17H,2-6,10H2,1H3,(H,19,20)
InChIKeyVNVVJYSXFMQFMS-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

3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
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CID 102822430
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
CID 167775579
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3,5-dibromo-N-(1-ethylpiperidin-4-yl)benzamide
CID 103907480
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
CID 102822928
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
N-(3-bromophenyl)-2-[(1-ethylpyrrolidin-3-yl)methylamino]acetamide
CID 60857365
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid (CID 102822587) is 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid is CCN1CCC(CNc2cc(Br)cc(C(=O)O)c2)CC1.
What is the InChIKey of 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid?
The InChIKey is VNVVJYSXFMQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-18-5-3-11(4-6-18)10-17-14-8-12(15(19)20)7-13(16)9-14/h7-9,11,17H,2-6,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid?
3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]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 3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 102822587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).