butyl 3-(2-ethylhexylamino)propanoate

C15H31NO2 — CID 58898492

IUPACbutyl 3-(2-ethylhexylamino)propanoate
SMILESCCCCOC(=O)CCNCC(CC)CCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-14(6-3)13-16-11-10-15(17)18-12-8-5-2/h14,16H,4-13H2,1-3H3
InChIKeyAPMDEQOSSQVEOS-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.53
Rot. Bonds12

About butyl 3-(2-ethylhexylamino)propanoate

butyl 3-(2-ethylhexylamino)propanoate (PubChem CID 58898492) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is butyl 3-(2-ethylhexylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(2-ethylhexylamino)propanoate
PubChem CID58898492
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Namebutyl 3-(2-ethylhexylamino)propanoate
SMILESCCCCOC(=O)CCNCC(CC)CCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-14(6-3)13-16-11-10-15(17)18-12-8-5-2/h14,16H,4-13H2,1-3H3
InChIKeyAPMDEQOSSQVEOS-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.53
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 butyl 3-(2-ethylhexylamino)propanoate?
The IUPAC name of butyl 3-(2-ethylhexylamino)propanoate (CID 58898492) is butyl 3-(2-ethylhexylamino)propanoate.
What is the SMILES notation for butyl 3-(2-ethylhexylamino)propanoate?
The canonical SMILES for butyl 3-(2-ethylhexylamino)propanoate is CCCCOC(=O)CCNCC(CC)CCCC.
What is the InChIKey of butyl 3-(2-ethylhexylamino)propanoate?
The InChIKey is APMDEQOSSQVEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-7-9-14(6-3)13-16-11-10-15(17)18-12-8-5-2/h14,16H,4-13H2,1-3H3.
What are the key properties of butyl 3-(2-ethylhexylamino)propanoate?
butyl 3-(2-ethylhexylamino)propanoate has a molecular weight of 257.42 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-ethylhexylamino)propanoate is sourced from PubChem (CID 58898492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).