ethyl 3-[methyl(pent-4-ynyl)amino]propanoate

C11H19NO2 — CID 115872974

IUPACethyl 3-[methyl(pent-4-ynyl)amino]propanoate
SMILESC#CCCCN(C)CCC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-6-7-9-12(3)10-8-11(13)14-5-2/h1H,5-10H2,2-3H3
InChIKeyYYGAQRCCTJTWIJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.28
Rot. Bonds7

About ethyl 3-[methyl(pent-4-ynyl)amino]propanoate

ethyl 3-[methyl(pent-4-ynyl)amino]propanoate (PubChem CID 115872974) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 3-[methyl(pent-4-ynyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(pent-4-ynyl)amino]propanoate
PubChem CID115872974
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 3-[methyl(pent-4-ynyl)amino]propanoate
SMILESC#CCCCN(C)CCC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-6-7-9-12(3)10-8-11(13)14-5-2/h1H,5-10H2,2-3H3
InChIKeyYYGAQRCCTJTWIJ-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 3-[3-hydroxypropyl(methyl)amino]propanoate
CID 62012804
ethyl 3-[3-ethoxypropyl(methyl)amino]propanoate
CID 65180568
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CID 164991829
2-[methyl(pent-4-ynyl)amino]acetamide
CID 115872776
ethyl 3-[methyl(3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 62011437
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
N-methyl-N-oct-7-ynyloct-7-yn-1-amine
CID 170134765
ethyl 3-[[3-(ethylamino)-3-oxopropyl]-methylamino]propanoate
CID 62326480
diethyl hexanedioate
CID 160747628
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(pent-4-ynyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl(pent-4-ynyl)amino]propanoate (CID 115872974) is ethyl 3-[methyl(pent-4-ynyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl(pent-4-ynyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl(pent-4-ynyl)amino]propanoate is C#CCCCN(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[methyl(pent-4-ynyl)amino]propanoate?
The InChIKey is YYGAQRCCTJTWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-6-7-9-12(3)10-8-11(13)14-5-2/h1H,5-10H2,2-3H3.
What are the key properties of ethyl 3-[methyl(pent-4-ynyl)amino]propanoate?
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate has a molecular weight of 197.28 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(pent-4-ynyl)amino]propanoate is sourced from PubChem (CID 115872974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).