2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate

C22H46N2O2 — CID 88536774

IUPAC2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
SMILESCCCCC(CC)COC(=O)CCNCCCN(CCCC)CCCC
InChIInChI=1S/C22H46N2O2/c1-5-9-13-21(8-4)20-26-22(25)14-16-23-15-12-19-24(17-10-6-2)18-11-7-3/h21,23H,5-20H2,1-4H3
InChIKeyQKZBRHAYLLGJBE-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.02
Rot. Bonds19

About 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate

2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate (PubChem CID 88536774) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
PubChem CID88536774
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Name2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
SMILESCCCCC(CC)COC(=O)CCNCCCN(CCCC)CCCC
InChIInChI=1S/C22H46N2O2/c1-5-9-13-21(8-4)20-26-22(25)14-16-23-15-12-19-24(17-10-6-2)18-11-7-3/h21,23H,5-20H2,1-4H3
InChIKeyQKZBRHAYLLGJBE-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.02
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

tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium
CID 88544094
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 4-methylpentanoate
CID 134988368
2-ethylhexyl 3-(prop-2-enoylamino)propanoate
CID 170269471
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate
CID 156861472
butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate?
The IUPAC name of 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate (CID 88536774) is 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate is CCCCC(CC)COC(=O)CCNCCCN(CCCC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate?
The InChIKey is QKZBRHAYLLGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-5-9-13-21(8-4)20-26-22(25)14-16-23-15-12-19-24(17-10-6-2)18-11-7-3/h21,23H,5-20H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate?
2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate has a molecular weight of 370.62 g/mol, XLogP of 5.02, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate is sourced from PubChem (CID 88536774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).