ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate

C13H27NO3 — CID 81418963

IUPACethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(CC)(CC)CO
InChIInChI=1S/C13H27NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h14-15H,4-11H2,1-3H3
InChIKeyJJSACMWDQQCLIJ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.72
Rot. Bonds10

About ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate

ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate (PubChem CID 81418963) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
PubChem CID81418963
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(CC)(CC)CO
InChIInChI=1S/C13H27NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h14-15H,4-11H2,1-3H3
InChIKeyJJSACMWDQQCLIJ-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate
CID 87076386
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
N,N-diethyl-3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanamide
CID 81419108
ethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]propanoate
CID 103844785
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate
CID 106175942
diethyl hexanedioate
CID 160747628
ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
CID 114164855
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
2-[(3,3-diethoxypropylamino)methyl]-2-ethylbutan-1-ol
CID 106255675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate (CID 81418963) is ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate is CCOC(=O)CCCNCC(CC)(CC)CO.
What is the InChIKey of ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate?
The InChIKey is JJSACMWDQQCLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h14-15H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate?
ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate has a molecular weight of 245.36 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate is sourced from PubChem (CID 81418963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).