2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid

C17H19NO2 — CID 79418739

IUPAC2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
SMILESCc1ccccc1CC(CCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13-5-2-3-7-15(13)11-16(17(19)20)9-8-14-6-4-10-18-12-14/h2-7,10,12,16H,8-9,11H2,1H3,(H,19,20)
InChIKeyXFPGIUNROPELBG-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.27
Rot. Bonds6

About 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid

2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid (PubChem CID 79418739) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
PubChem CID79418739
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid
SMILESCc1ccccc1CC(CCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13-5-2-3-7-15(13)11-16(17(19)20)9-8-14-6-4-10-18-12-14/h2-7,10,12,16H,8-9,11H2,1H3,(H,19,20)
InChIKeyXFPGIUNROPELBG-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-[(2-methylphenyl)methyl]-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005013
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-(naphthalen-1-ylmethyl)-3-pyridin-3-ylpropanoic acid
CID 14252647
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid (CID 79418739) is 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid is Cc1ccccc1CC(CCc1cccnc1)C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid?
The InChIKey is XFPGIUNROPELBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-5-2-3-7-15(13)11-16(17(19)20)9-8-14-6-4-10-18-12-14/h2-7,10,12,16H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid?
2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 79418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).