butyl 2-(pent-4-ynylamino)acetate

C11H19NO2 — CID 106221090

IUPACbutyl 2-(pent-4-ynylamino)acetate
SMILESC#CCCCNCC(=O)OCCCC
InChIInChI=1S/C11H19NO2/c1-3-5-7-8-12-10-11(13)14-9-6-4-2/h1,12H,4-10H2,2H3
InChIKeyMHXNZFSEJWLEII-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds8

About butyl 2-(pent-4-ynylamino)acetate

butyl 2-(pent-4-ynylamino)acetate (PubChem CID 106221090) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is butyl 2-(pent-4-ynylamino)acetate.

Molecular Properties

Compound Namebutyl 2-(pent-4-ynylamino)acetate
PubChem CID106221090
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namebutyl 2-(pent-4-ynylamino)acetate
SMILESC#CCCCNCC(=O)OCCCC
InChIInChI=1S/C11H19NO2/c1-3-5-7-8-12-10-11(13)14-9-6-4-2/h1,12H,4-10H2,2H3
InChIKeyMHXNZFSEJWLEII-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

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CID 115567498
propyl 2-(butylamino)acetate
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butyl 2-[3-(methanesulfonamido)propylamino]acetate
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CID 158486467
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416491
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
butyl 2-(2-phenylethylamino)acetate
CID 60679601
butyl 2-(2-cyclohexylethylamino)acetate
CID 54932803
butyl 2-(methylamino)acetate;methane
CID 157477406
3-butoxy-3-oxopropanoic acid
CID 21201188
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(tridecylamino)acetate
CID 175685020

Frequently Asked Questions

What is the IUPAC name of butyl 2-(pent-4-ynylamino)acetate?
The IUPAC name of butyl 2-(pent-4-ynylamino)acetate (CID 106221090) is butyl 2-(pent-4-ynylamino)acetate.
What is the SMILES notation for butyl 2-(pent-4-ynylamino)acetate?
The canonical SMILES for butyl 2-(pent-4-ynylamino)acetate is C#CCCCNCC(=O)OCCCC.
What is the InChIKey of butyl 2-(pent-4-ynylamino)acetate?
The InChIKey is MHXNZFSEJWLEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-5-7-8-12-10-11(13)14-9-6-4-2/h1,12H,4-10H2,2H3.
What are the key properties of butyl 2-(pent-4-ynylamino)acetate?
butyl 2-(pent-4-ynylamino)acetate has a molecular weight of 197.28 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(pent-4-ynylamino)acetate is sourced from PubChem (CID 106221090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).