1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid

C13H22N2O2 — CID 16782594

IUPAC1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CC)CCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H22N2O2/c1-5-14(6-2)7-8-15-10(3)9-12(11(15)4)13(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyMIRXBQLVQPHGOC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.14
Rot. Bonds6

About 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 16782594) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID16782594
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CC)CCn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H22N2O2/c1-5-14(6-2)7-8-15-10(3)9-12(11(15)4)13(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyMIRXBQLVQPHGOC-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 16782594) is 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCN(CC)CCn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is MIRXBQLVQPHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-14(6-2)7-8-15-10(3)9-12(11(15)4)13(16)17/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 16782594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).