2-methyl-3-(3-propylazetidin-1-yl)benzoic acid

C14H19NO2 — CID 79694658

IUPAC2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
SMILESCCCC1CN(c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C14H19NO2/c1-3-5-11-8-15(9-11)13-7-4-6-12(10(13)2)14(16)17/h4,6-7,11H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLPVDLSFMZLPGLY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid

2-methyl-3-(3-propylazetidin-1-yl)benzoic acid (PubChem CID 79694658) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
PubChem CID79694658
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
SMILESCCCC1CN(c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C14H19NO2/c1-3-5-11-8-15(9-11)13-7-4-6-12(10(13)2)14(16)17/h4,6-7,11H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLPVDLSFMZLPGLY-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-propylazetidin-1-yl)phenyl]ethanol
CID 104549305
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
CID 65086676
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 62946930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid?
The IUPAC name of 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid (CID 79694658) is 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid is CCCC1CN(c2cccc(C(=O)O)c2C)C1.
What is the InChIKey of 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid?
The InChIKey is LPVDLSFMZLPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-5-11-8-15(9-11)13-7-4-6-12(10(13)2)14(16)17/h4,6-7,11H,3,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid?
2-methyl-3-(3-propylazetidin-1-yl)benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-propylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).