ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate

C15H33NO2 — CID 142089934

IUPACethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate
SMILESCC.CCC(CC)(CNCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO2.C2H6/c1-6-13(7-2,12(15)16-5)10-14-9-8-11(3)4;1-2/h11,14H,6-10H2,1-5H3;1-2H3
InChIKeyFJJQWCWGEFYPJL-UHFFFAOYSA-N
MW259.43 g/mol
LogP3.63
Rot. Bonds8

About ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate

ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate (PubChem CID 142089934) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate.

Molecular Properties

Compound Nameethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate
PubChem CID142089934
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Nameethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate
SMILESCC.CCC(CC)(CNCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO2.C2H6/c1-6-13(7-2,12(15)16-5)10-14-9-8-11(3)4;1-2/h11,14H,6-10H2,1-5H3;1-2H3
InChIKeyFJJQWCWGEFYPJL-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate?
The IUPAC name of ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate (CID 142089934) is ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate.
What is the SMILES notation for ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate?
The canonical SMILES for ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate is CC.CCC(CC)(CNCCC(C)C)C(=O)OC.
What is the InChIKey of ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate?
The InChIKey is FJJQWCWGEFYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2.C2H6/c1-6-13(7-2,12(15)16-5)10-14-9-8-11(3)4;1-2/h11,14H,6-10H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate?
ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate has a molecular weight of 259.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-ethyl-2-[(3-methylbutylamino)methyl]butanoate is sourced from PubChem (CID 142089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).