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

C13H22N2O — CID 110653824

IUPAC2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCCNCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-14-9-13(16)12-8-10(2)15(4)11(12)3/h8,14H,5-7,9H2,1-4H3
InChIKeyRPFRNGFLPQWRIL-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.21
Rot. Bonds6

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

2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110653824) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110653824
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCCCNCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-14-9-13(16)12-8-10(2)15(4)11(12)3/h8,14H,5-7,9H2,1-4H3
InChIKeyRPFRNGFLPQWRIL-UHFFFAOYSA-N
XLogP2.21
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.21
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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Related Compounds

2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653820
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
CID 50850663
2-(butylamino)-1-(2,4-dimethylphenyl)ethanone
CID 82101652
2-[butan-2-yl(butyl)amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60649990
2-(cyclohexylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653828
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(3-methoxypropylamino)ethanone
CID 110653995
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine
CID 113337043
ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
CID 110653957
2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103706205
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110653824) is 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is CCCCNCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is RPFRNGFLPQWRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-7-14-9-13(16)12-8-10(2)15(4)11(12)3/h8,14H,5-7,9H2,1-4H3.
What are the key properties of 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).