ethyl 3-(butylamino)propanoate

C9H19NO2 — CID 3513415

IUPACethyl 3-(butylamino)propanoate
SMILESCCCCNCCC(=O)OCC
InChIInChI=1S/C9H19NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h10H,3-8H2,1-2H3
InChIKeyHTFPNDKVPVWBDL-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.33
Rot. Bonds7

About ethyl 3-(butylamino)propanoate

ethyl 3-(butylamino)propanoate (PubChem CID 3513415) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 3-(butylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(butylamino)propanoate
PubChem CID3513415
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 3-(butylamino)propanoate
SMILESCCCCNCCC(=O)OCC
InChIInChI=1S/C9H19NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h10H,3-8H2,1-2H3
InChIKeyHTFPNDKVPVWBDL-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.33
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-(butylamino)propanoate?
The IUPAC name of ethyl 3-(butylamino)propanoate (CID 3513415) is ethyl 3-(butylamino)propanoate.
What is the SMILES notation for ethyl 3-(butylamino)propanoate?
The canonical SMILES for ethyl 3-(butylamino)propanoate is CCCCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-(butylamino)propanoate?
The InChIKey is HTFPNDKVPVWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-7-10-8-6-9(11)12-4-2/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(butylamino)propanoate?
ethyl 3-(butylamino)propanoate has a molecular weight of 173.26 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)propanoate is sourced from PubChem (CID 3513415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).