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

C17H25NO2 — CID 114485591

IUPAC3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
SMILESCCCC1CCCCN1Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H25NO2/c1-3-6-16-7-4-5-10-18(16)12-15-9-8-14(17(19)20)11-13(15)2/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyBFDXWIXEOLAXBV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.85
Rot. Bonds5

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

3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 114485591) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
PubChem CID114485591
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
SMILESCCCC1CCCCN1Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H25NO2/c1-3-6-16-7-4-5-10-18(16)12-15-9-8-14(17(19)20)11-13(15)2/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyBFDXWIXEOLAXBV-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
4-fluoro-3-[(2-propylpiperidin-1-yl)methyl]benzohydrazide
CID 107458723
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767097
2-fluoro-5-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 107880904
2-methoxy-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 106793710
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
5-[(2-propylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 83056535
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
[2-[(2-propylpiperidin-1-yl)methyl]phenyl]methanamine
CID 83053433
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid (CID 114485591) is 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid is CCCC1CCCCN1Cc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is BFDXWIXEOLAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-6-16-7-4-5-10-18(16)12-15-9-8-14(17(19)20)11-13(15)2/h8-9,11,16H,3-7,10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid?
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).