2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

C12H22N2O3 — CID 82358726

IUPAC2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOCCOC(=O)CN1CCC=CC1CN
InChIInChI=1S/C12H22N2O3/c1-2-16-7-8-17-12(15)10-14-6-4-3-5-11(14)9-13/h3,5,11H,2,4,6-10,13H2,1H3
InChIKeyRYRKPAUSPUHHHA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.16
Rot. Bonds7

About 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 82358726) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID82358726
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOCCOC(=O)CN1CCC=CC1CN
InChIInChI=1S/C12H22N2O3/c1-2-16-7-8-17-12(15)10-14-6-4-3-5-11(14)9-13/h3,5,11H,2,4,6-10,13H2,1H3
InChIKeyRYRKPAUSPUHHHA-UHFFFAOYSA-N
XLogP0.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 82358726) is 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is CCOCCOC(=O)CN1CCC=CC1CN.
What is the InChIKey of 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is RYRKPAUSPUHHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-16-7-8-17-12(15)10-14-6-4-3-5-11(14)9-13/h3,5,11H,2,4,6-10,13H2,1H3.
What are the key properties of 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 242.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 82358726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).