2-(tert-butylamino)ethyl pyridine-4-carboxylate

C12H18N2O2 — CID 130375151

IUPAC2-(tert-butylamino)ethyl pyridine-4-carboxylate
SMILESCC(C)(C)NCCOC(=O)c1ccncc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-8-9-16-11(15)10-4-6-13-7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyDXHHEKIJGOETGS-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.63
Rot. Bonds4

About 2-(tert-butylamino)ethyl pyridine-4-carboxylate

2-(tert-butylamino)ethyl pyridine-4-carboxylate (PubChem CID 130375151) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl pyridine-4-carboxylate.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl pyridine-4-carboxylate
PubChem CID130375151
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(tert-butylamino)ethyl pyridine-4-carboxylate
SMILESCC(C)(C)NCCOC(=O)c1ccncc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-8-9-16-11(15)10-4-6-13-7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyDXHHEKIJGOETGS-UHFFFAOYSA-N
XLogP1.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(tert-butylamino)ethyl pyridine-4-carboxylate?
The IUPAC name of 2-(tert-butylamino)ethyl pyridine-4-carboxylate (CID 130375151) is 2-(tert-butylamino)ethyl pyridine-4-carboxylate.
What is the SMILES notation for 2-(tert-butylamino)ethyl pyridine-4-carboxylate?
The canonical SMILES for 2-(tert-butylamino)ethyl pyridine-4-carboxylate is CC(C)(C)NCCOC(=O)c1ccncc1.
What is the InChIKey of 2-(tert-butylamino)ethyl pyridine-4-carboxylate?
The InChIKey is DXHHEKIJGOETGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)14-8-9-16-11(15)10-4-6-13-7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 2-(tert-butylamino)ethyl pyridine-4-carboxylate?
2-(tert-butylamino)ethyl pyridine-4-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl pyridine-4-carboxylate is sourced from PubChem (CID 130375151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).