4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid

C14H18BrNO2 — CID 165458505

IUPAC4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CCCCN1Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-2-3-7-16(10)9-12-8-11(14(17)18)5-6-13(12)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyWQDUYICKNNBOHQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.52
Rot. Bonds3

About 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid

4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 165458505) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
PubChem CID165458505
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CCCCN1Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-2-3-7-16(10)9-12-8-11(14(17)18)5-6-13(12)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyWQDUYICKNNBOHQ-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767097
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
CID 124562663
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124891
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid (CID 165458505) is 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid is CC1CCCCN1Cc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is WQDUYICKNNBOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-2-3-7-16(10)9-12-8-11(14(17)18)5-6-13(12)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid?
4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 165458505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).