butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate

C14H24N2O2 — CID 79099646

IUPACbutyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(C)NCC)c1
InChIInChI=1S/C14H24N2O2/c1-4-6-9-18-14(17)11-16-8-7-13(10-16)12(3)15-5-2/h7-8,10,12,15H,4-6,9,11H2,1-3H3
InChIKeyNBTWWHDOKCBUOZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.50
Rot. Bonds8

About butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate

butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate (PubChem CID 79099646) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
PubChem CID79099646
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namebutyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(C)NCC)c1
InChIInChI=1S/C14H24N2O2/c1-4-6-9-18-14(17)11-16-8-7-13(10-16)12(3)15-5-2/h7-8,10,12,15H,4-6,9,11H2,1-3H3
InChIKeyNBTWWHDOKCBUOZ-UHFFFAOYSA-N
XLogP2.50
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105259
butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
CID 79109453
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 79099870
N-(cyanomethyl)-2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetamide
CID 79099531
ethyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105168
N-(3-methoxypropyl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79098591
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-(2-methylphenyl)acetamide
CID 79109003
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetonitrile
CID 79099547
4-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]butanenitrile
CID 79099532
N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine
CID 114334322
1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
CID 79109034

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate?
The IUPAC name of butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate (CID 79099646) is butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate is CCCCOC(=O)Cn1ccc(C(C)NCC)c1.
What is the InChIKey of butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate?
The InChIKey is NBTWWHDOKCBUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-6-9-18-14(17)11-16-8-7-13(10-16)12(3)15-5-2/h7-8,10,12,15H,4-6,9,11H2,1-3H3.
What are the key properties of butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate?
butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate has a molecular weight of 252.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 79099646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).