1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid

C13H22N2O2 — CID 84755901

IUPAC1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)ccn1CCN(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)9-12-11(13(16)17)5-6-15(12)8-7-14(3)4/h5-6,10H,7-9H2,1-4H3,(H,16,17)
InChIKeyLOTUTLMTECYGJZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.95
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid

1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid (PubChem CID 84755901) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid
PubChem CID84755901
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)ccn1CCN(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)9-12-11(13(16)17)5-6-15(12)8-7-14(3)4/h5-6,10H,7-9H2,1-4H3,(H,16,17)
InChIKeyLOTUTLMTECYGJZ-UHFFFAOYSA-N
XLogP1.95
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid (CID 84755901) is 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid is CC(C)Cc1c(C(=O)O)ccn1CCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The InChIKey is LOTUTLMTECYGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)9-12-11(13(16)17)5-6-15(12)8-7-14(3)4/h5-6,10H,7-9H2,1-4H3,(H,16,17).
What are the key properties of 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84755901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).