N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine

C13H20N2 — CID 79604938

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(C)n(CC)c1C
InChIInChI=1S/C13H20N2/c1-5-7-8-14-10-13-9-11(3)15(6-2)12(13)4/h1,9,14H,6-8,10H2,2-4H3
InChIKeyJCGVGYQIJJUTBJ-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.24
Rot. Bonds5

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine (PubChem CID 79604938) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
PubChem CID79604938
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(C)n(CC)c1C
InChIInChI=1S/C13H20N2/c1-5-7-8-14-10-13-9-11(3)15(6-2)12(13)4/h1,9,14H,6-8,10H2,2-4H3
InChIKeyJCGVGYQIJJUTBJ-UHFFFAOYSA-N
XLogP2.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethane-1,2-diamine
CID 79605149
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 79605250
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 79604843
4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
CID 79605084
2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol
CID 114331585
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 79604413
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 79604325
2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]acetamide
CID 79605383
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 79605019
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005201
2-(5-bromothiophen-2-yl)-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106044016
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
CID 79604351

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine (CID 79604938) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine is C#CCCNCc1cc(C)n(CC)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine?
The InChIKey is JCGVGYQIJJUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-7-8-14-10-13-9-11(3)15(6-2)12(13)4/h1,9,14H,6-8,10H2,2-4H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine has a molecular weight of 204.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 79604938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).