1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid

C12H20N2O2 — CID 16782672

IUPAC1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCCN(C)C
InChIInChI=1S/C12H20N2O2/c1-9-8-11(12(15)16)10(2)14(9)7-5-6-13(3)4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyOFYVITCMZWIBCL-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.75
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 16782672) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID16782672
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCCN(C)C
InChIInChI=1S/C12H20N2O2/c1-9-8-11(12(15)16)10(2)14(9)7-5-6-13(3)4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyOFYVITCMZWIBCL-UHFFFAOYSA-N
XLogP1.75
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
CID 82950457
azepan-1-yl-[1-[2-(dimethylamino)ethyl]-2,5-dimethylpyrrol-3-yl]methanone
CID 53149852
2,5-dimethyl-1-[3-(2-methylpropoxy)propyl]pyrrole-3-carboxylic acid
CID 114097652
2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
CID 106179765
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
1-[4-(dimethylamino)butyl]-2-[(dimethylamino)methyl]-3-hydroxy-6-methylpyridin-4-one
CID 82217833
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 16782672) is 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is OFYVITCMZWIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-8-11(12(15)16)10(2)14(9)7-5-6-13(3)4/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 16782672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).