2-(diethylamino)ethyl 4-azidobenzoate

C13H18N4O2 — CID 6454938

IUPAC2-(diethylamino)ethyl 4-azidobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C13H18N4O2/c1-3-17(4-2)9-10-19-13(18)11-5-7-12(8-6-11)15-16-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNQFWLQVMZRBRPQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.13
Rot. Bonds7

About 2-(diethylamino)ethyl 4-azidobenzoate

2-(diethylamino)ethyl 4-azidobenzoate (PubChem CID 6454938) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-azidobenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-azidobenzoate
PubChem CID6454938
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(diethylamino)ethyl 4-azidobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C13H18N4O2/c1-3-17(4-2)9-10-19-13(18)11-5-7-12(8-6-11)15-16-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNQFWLQVMZRBRPQ-UHFFFAOYSA-N
XLogP3.13
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-azidobenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-azidobenzoate (CID 6454938) is 2-(diethylamino)ethyl 4-azidobenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-azidobenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-azidobenzoate is CCN(CC)CCOC(=O)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-azidobenzoate?
The InChIKey is NQFWLQVMZRBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-17(4-2)9-10-19-13(18)11-5-7-12(8-6-11)15-16-14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 4-azidobenzoate?
2-(diethylamino)ethyl 4-azidobenzoate has a molecular weight of 262.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-azidobenzoate is sourced from PubChem (CID 6454938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).