2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C12H20N2O — CID 110653820

IUPAC2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCNCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C12H20N2O/c1-5-6-13-8-12(15)11-7-9(2)14(4)10(11)3/h7,13H,5-6,8H2,1-4H3
InChIKeyHKZNUWJHWHMEIP-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.82
Rot. Bonds5

About 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110653820) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110653820
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCNCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C12H20N2O/c1-5-6-13-8-12(15)11-7-9(2)14(4)10(11)3/h7,13H,5-6,8H2,1-4H3
InChIKeyHKZNUWJHWHMEIP-UHFFFAOYSA-N
XLogP1.82
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110653820) is 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is CCCNCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is HKZNUWJHWHMEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-6-13-8-12(15)11-7-9(2)14(4)10(11)3/h7,13H,5-6,8H2,1-4H3.
What are the key properties of 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 208.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110653820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).