ethyl 3-(propylamino)propanoate

C8H17NO2 — CID 14542866

IUPACethyl 3-(propylamino)propanoate
SMILESCCCNCCC(=O)OCC
InChIInChI=1S/C8H17NO2/c1-3-6-9-7-5-8(10)11-4-2/h9H,3-7H2,1-2H3
InChIKeyLQWPGIJZDZKYQD-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.94
Rot. Bonds6

About ethyl 3-(propylamino)propanoate

ethyl 3-(propylamino)propanoate (PubChem CID 14542866) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethyl 3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(propylamino)propanoate
PubChem CID14542866
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethyl 3-(propylamino)propanoate
SMILESCCCNCCC(=O)OCC
InChIInChI=1S/C8H17NO2/c1-3-6-9-7-5-8(10)11-4-2/h9H,3-7H2,1-2H3
InChIKeyLQWPGIJZDZKYQD-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.94
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 ethyl 3-(propylamino)propanoate?
The IUPAC name of ethyl 3-(propylamino)propanoate (CID 14542866) is ethyl 3-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(propylamino)propanoate is CCCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-(propylamino)propanoate?
The InChIKey is LQWPGIJZDZKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-6-9-7-5-8(10)11-4-2/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(propylamino)propanoate?
ethyl 3-(propylamino)propanoate has a molecular weight of 159.23 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(propylamino)propanoate is sourced from PubChem (CID 14542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).