2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate

C10H18N2O3 — CID 150260074

IUPAC2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate
SMILESCCOCCC(CN)C(=O)OCCC#N
InChIInChI=1S/C10H18N2O3/c1-2-14-7-4-9(8-12)10(13)15-6-3-5-11/h9H,2-4,6-8,12H2,1H3
InChIKeyGBJGOKHWGNRZHT-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.44
Rot. Bonds8

About 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate

2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate (PubChem CID 150260074) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate
PubChem CID150260074
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate
SMILESCCOCCC(CN)C(=O)OCCC#N
InChIInChI=1S/C10H18N2O3/c1-2-14-7-4-9(8-12)10(13)15-6-3-5-11/h9H,2-4,6-8,12H2,1H3
InChIKeyGBJGOKHWGNRZHT-UHFFFAOYSA-N
XLogP0.44
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate?
The IUPAC name of 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate (CID 150260074) is 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate.
What is the SMILES notation for 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate?
The canonical SMILES for 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate is CCOCCC(CN)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate?
The InChIKey is GBJGOKHWGNRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-14-7-4-9(8-12)10(13)15-6-3-5-11/h9H,2-4,6-8,12H2,1H3.
What are the key properties of 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate?
2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate has a molecular weight of 214.26 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate is sourced from PubChem (CID 150260074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).