butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate

C16H28N2O2 — CID 79105259

IUPACbutyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(CC)NCCC)c1
InChIInChI=1S/C16H28N2O2/c1-4-7-11-20-16(19)13-18-10-8-14(12-18)15(6-3)17-9-5-2/h8,10,12,15,17H,4-7,9,11,13H2,1-3H3
InChIKeyNCNUCTGWUOWAAJ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.28
Rot. Bonds10

About butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate

butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate (PubChem CID 79105259) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
PubChem CID79105259
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namebutyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccc(C(CC)NCCC)c1
InChIInChI=1S/C16H28N2O2/c1-4-7-11-20-16(19)13-18-10-8-14(12-18)15(6-3)17-9-5-2/h8,10,12,15,17H,4-7,9,11,13H2,1-3H3
InChIKeyNCNUCTGWUOWAAJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.28
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

ethyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate
CID 79105168
butyl 2-[3-[1-(ethylamino)ethyl]pyrrol-1-yl]acetate
CID 79099646
N-butyl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79105170
N-(1-methoxypropan-2-yl)-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79109807
butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
CID 79109453
1-morpholin-4-yl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]ethanone
CID 79109647
1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 112591101
ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
CID 79110034
5-[3-[1-(propylamino)propyl]pyrrol-1-yl]pentanenitrile
CID 79105888
1-[1-[3-(dimethylamino)propyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 114526215
1-[1-[2-(diethylamino)ethyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104740
1-(4-pentoxyphenyl)-N-propylpropan-1-amine
CID 43280171

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate?
The IUPAC name of butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate (CID 79105259) is butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate?
The canonical SMILES for butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate is CCCCOC(=O)Cn1ccc(C(CC)NCCC)c1.
What is the InChIKey of butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate?
The InChIKey is NCNUCTGWUOWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-4-7-11-20-16(19)13-18-10-8-14(12-18)15(6-3)17-9-5-2/h8,10,12,15,17H,4-7,9,11,13H2,1-3H3.
What are the key properties of butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate?
butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate has a molecular weight of 280.41 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[1-(propylamino)propyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 79105259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).