2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid

C13H17NO2 — CID 79679880

IUPAC2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
SMILESCc1ccc(N2CCCC2C)cc1C(=O)O
InChIInChI=1S/C13H17NO2/c1-9-5-6-11(8-12(9)13(15)16)14-7-3-4-10(14)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRTJGNLUJZOXUTJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.68
Rot. Bonds2

About 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid

2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid (PubChem CID 79679880) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
PubChem CID79679880
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid
SMILESCc1ccc(N2CCCC2C)cc1C(=O)O
InChIInChI=1S/C13H17NO2/c1-9-5-6-11(8-12(9)13(15)16)14-7-3-4-10(14)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRTJGNLUJZOXUTJ-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(2-methylpyrrolidin-1-yl)benzaldehyde
CID 62135927
N'-hydroxy-2-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 81277575
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
2-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 43384883
5-(2-methylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 115490753
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
CID 107112011
3,4-dimethyl-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 17102832
1-[4-(2-methylpiperidin-1-yl)phenyl]ethanone
CID 43176941
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid (CID 79679880) is 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid is Cc1ccc(N2CCCC2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid?
The InChIKey is RTJGNLUJZOXUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-11(8-12(9)13(15)16)14-7-3-4-10(14)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid?
2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 79679880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).