butyl 3-[butyl(2-ethylhexyl)amino]propanoate

C19H39NO2 — CID 87784711

IUPACbutyl 3-[butyl(2-ethylhexyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCCC)CC(CC)CCCC
InChIInChI=1S/C19H39NO2/c1-5-9-12-18(8-4)17-20(14-10-6-2)15-13-19(21)22-16-11-7-3/h18H,5-17H2,1-4H3
InChIKeyVSDGTHKHAROVMJ-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.04
Rot. Bonds15

About butyl 3-[butyl(2-ethylhexyl)amino]propanoate

butyl 3-[butyl(2-ethylhexyl)amino]propanoate (PubChem CID 87784711) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is butyl 3-[butyl(2-ethylhexyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[butyl(2-ethylhexyl)amino]propanoate
PubChem CID87784711
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Namebutyl 3-[butyl(2-ethylhexyl)amino]propanoate
SMILESCCCCOC(=O)CCN(CCCC)CC(CC)CCCC
InChIInChI=1S/C19H39NO2/c1-5-9-12-18(8-4)17-20(14-10-6-2)15-13-19(21)22-16-11-7-3/h18H,5-17H2,1-4H3
InChIKeyVSDGTHKHAROVMJ-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate
CID 87784865
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
dipotassium;3-[2-carboxylatoethyl(2-ethylhexyl)amino]propanoate
CID 142284997
tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium
CID 88544094
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate
CID 11472894
propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
CID 91717811
2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
CID 88536774
dibutyl 3-ethyltridecanedioate
CID 87116234
sodium;3-[2-ethylhexyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 175041251

Frequently Asked Questions

What is the IUPAC name of butyl 3-[butyl(2-ethylhexyl)amino]propanoate?
The IUPAC name of butyl 3-[butyl(2-ethylhexyl)amino]propanoate (CID 87784711) is butyl 3-[butyl(2-ethylhexyl)amino]propanoate.
What is the SMILES notation for butyl 3-[butyl(2-ethylhexyl)amino]propanoate?
The canonical SMILES for butyl 3-[butyl(2-ethylhexyl)amino]propanoate is CCCCOC(=O)CCN(CCCC)CC(CC)CCCC.
What is the InChIKey of butyl 3-[butyl(2-ethylhexyl)amino]propanoate?
The InChIKey is VSDGTHKHAROVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-5-9-12-18(8-4)17-20(14-10-6-2)15-13-19(21)22-16-11-7-3/h18H,5-17H2,1-4H3.
What are the key properties of butyl 3-[butyl(2-ethylhexyl)amino]propanoate?
butyl 3-[butyl(2-ethylhexyl)amino]propanoate has a molecular weight of 313.53 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[butyl(2-ethylhexyl)amino]propanoate is sourced from PubChem (CID 87784711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).