3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C14H17NO2 — CID 107112447

IUPAC3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCN(c2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C14H17NO2/c1-10-6-8-15(9-7-10)13-11(2)4-3-5-12(13)14(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyFPJMDDOOBROWEI-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.85
Rot. Bonds2

About 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 107112447) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID107112447
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCN(c2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C14H17NO2/c1-10-6-8-15(9-7-10)13-11(2)4-3-5-12(13)14(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyFPJMDDOOBROWEI-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 107112140
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177
4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
CID 114410115
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114410186
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
CID 107112011
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 107112174
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
CID 30071161
(3-amino-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407203

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 107112447) is 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCN(c2c(C)cccc2C(=O)O)CC1.
What is the InChIKey of 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is FPJMDDOOBROWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-6-8-15(9-7-10)13-11(2)4-3-5-12(13)14(16)17/h3-6H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 107112447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).