2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate

C13H27NO2 — CID 138564197

IUPAC2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCNCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)10(13(4,5)6)11(15)16-9-8-14-7/h10,14H,8-9H2,1-7H3
InChIKeyHNSMCBGPAAUHND-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.46
Rot. Bonds4

About 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate

2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 138564197) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID138564197
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCNCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)10(13(4,5)6)11(15)16-9-8-14-7/h10,14H,8-9H2,1-7H3
InChIKeyHNSMCBGPAAUHND-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)ethyl 2-amino-3-methylbutanoate
CID 72523693
methane;methyl 2-(methylamino)ethyl carbonate
CID 160552254
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
bis[2-(methylamino)ethyl] 2,4-dimethyl-2-propylpentanedioate;yttrium
CID 58481251
2-(methylamino)ethyl 2-methoxyacetate
CID 23093561
bis[2-(methylamino)ethyl] hexanedioate;polane
CID 173355362
ethyl 2-methyl-2-[2-(methylamino)ethoxy]propanoate
CID 82353172
tert-butyl N-[2-(methylamino)ethyl]carbamate;molecular hydrogen
CID 144504271
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 174606335
2-(methylamino)ethyl N-[6-(methylamino)hexyl]carbamate
CID 155417435
methyl 2,2-dimethyl-3-[2-(methylamino)ethoxy]propanoate
CID 106939453
bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
CID 174279824

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate (CID 138564197) is 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate is CNCCOC(=O)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is HNSMCBGPAAUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)10(13(4,5)6)11(15)16-9-8-14-7/h10,14H,8-9H2,1-7H3.
What are the key properties of 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate?
2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 138564197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).