ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate

C15H31NO3 — CID 66224989

IUPACethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate
SMILESCCCNC(CCOCCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO3/c1-6-10-16-13(14(17)19-7-2)8-11-18-12-9-15(3,4)5/h13,16H,6-12H2,1-5H3
InChIKeyOJSBPFJIJYTETI-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.76
Rot. Bonds10

About ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate

ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate (PubChem CID 66224989) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate
PubChem CID66224989
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nameethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate
SMILESCCCNC(CCOCCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO3/c1-6-10-16-13(14(17)19-7-2)8-11-18-12-9-15(3,4)5/h13,16H,6-12H2,1-5H3
InChIKeyOJSBPFJIJYTETI-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-(2-cyclobutylethoxy)-2-(propylamino)butanoate
CID 114157841
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
CID 82787989
4-ethoxy-2-(propylamino)butanoic acid
CID 63039311
4-(3-methylbutoxy)-2-(propylamino)butanoic acid
CID 63039470
ethyl 4-(oxetan-3-yloxy)-2-(propylamino)butanoate
CID 102607607
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate (CID 66224989) is ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate is CCCNC(CCOCCC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate?
The InChIKey is OJSBPFJIJYTETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-6-10-16-13(14(17)19-7-2)8-11-18-12-9-15(3,4)5/h13,16H,6-12H2,1-5H3.
What are the key properties of ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate?
ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate has a molecular weight of 273.42 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate is sourced from PubChem (CID 66224989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).