5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid

C14H19BrN2O2 — CID 114895868

IUPAC5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
SMILESCN(C)C1CCCN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H19BrN2O2/c1-16(2)11-4-3-7-17(9-11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeySQPKHXOSDREVPD-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.68
Rot. Bonds3

About 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid

5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid (PubChem CID 114895868) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
PubChem CID114895868
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
SMILESCN(C)C1CCCN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H19BrN2O2/c1-16(2)11-4-3-7-17(9-11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeySQPKHXOSDREVPD-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
3-[3-(dimethylamino)piperidin-1-yl]pyridine-4-carboxylic acid
CID 114288772
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
3-[3-(dimethylamino)piperidin-1-yl]pyridazine-4-carboxylic acid
CID 80517330
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
CID 174212658
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid (CID 114895868) is 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid is CN(C)C1CCCN(c2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid?
The InChIKey is SQPKHXOSDREVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16(2)11-4-3-7-17(9-11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid?
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid has a molecular weight of 327.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 114895868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).