3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid

C15H21BrN2O2 — CID 102767053

IUPAC3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCN(C)C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyRWBRQINLKUKKET-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.67
Rot. Bonds4

About 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid

3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid (PubChem CID 102767053) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
PubChem CID102767053
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCN(C)C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyRWBRQINLKUKKET-UHFFFAOYSA-N
XLogP2.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 136575207
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 102768228
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid (CID 102767053) is 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid is CN(C)C1CCN(Cc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is RWBRQINLKUKKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102767053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).