2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid

C14H20N2O2 — CID 81282265

IUPAC2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
SMILESCc1cc(NCCN2CCCC2)ccc1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-10-12(4-5-13(11)14(17)18)15-6-9-16-7-2-3-8-16/h4-5,10,15H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNRHKMHPQAYBXHG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.20
Rot. Bonds5

About 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid

2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid (PubChem CID 81282265) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
PubChem CID81282265
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
SMILESCc1cc(NCCN2CCCC2)ccc1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-10-12(4-5-13(11)14(17)18)15-6-9-16-7-2-3-8-16/h4-5,10,15H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNRHKMHPQAYBXHG-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 81282507
2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 81273437
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 81281566
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 81282456
N,N,2-trimethyl-4-(2-piperidin-1-ylethylcarbamoylamino)benzamide
CID 71874325

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid (CID 81282265) is 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid is Cc1cc(NCCN2CCCC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
The InChIKey is NRHKMHPQAYBXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-10-12(4-5-13(11)14(17)18)15-6-9-16-7-2-3-8-16/h4-5,10,15H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid?
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 81282265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).