3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide

C13H22N2O2 — CID 79097273

IUPAC3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide
SMILESCC(C)C(O)c1ccn(CCC(=O)N(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-10(2)13(17)11-5-7-15(9-11)8-6-12(16)14(3)4/h5,7,9-10,13,17H,6,8H2,1-4H3
InChIKeyPTGWOHDNMLAXLE-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.66
Rot. Bonds5

About 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide

3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide (PubChem CID 79097273) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide
PubChem CID79097273
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide
SMILESCC(C)C(O)c1ccn(CCC(=O)N(C)C)c1
InChIInChI=1S/C13H22N2O2/c1-10(2)13(17)11-5-7-15(9-11)8-6-12(16)14(3)4/h5,7,9-10,13,17H,6,8H2,1-4H3
InChIKeyPTGWOHDNMLAXLE-UHFFFAOYSA-N
XLogP1.66
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide (CID 79097273) is 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide is CC(C)C(O)c1ccn(CCC(=O)N(C)C)c1.
What is the InChIKey of 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide?
The InChIKey is PTGWOHDNMLAXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)13(17)11-5-7-15(9-11)8-6-12(16)14(3)4/h5,7,9-10,13,17H,6,8H2,1-4H3.
What are the key properties of 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide?
3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide has a molecular weight of 238.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 79097273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).