2-(diethylamino)ethyl 4-(butylamino)benzoate

C17H28N2O2 — CID 4651

IUPAC2-(diethylamino)ethyl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C17H28N2O2/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3
InChIKeyJQMCLLAJJLVYOC-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.40
Rot. Bonds10

About 2-(diethylamino)ethyl 4-(butylamino)benzoate

2-(diethylamino)ethyl 4-(butylamino)benzoate (PubChem CID 4651) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(butylamino)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(butylamino)benzoate
PubChem CID4651
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-(diethylamino)ethyl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OCCN(CC)CC)cc1
InChIInChI=1S/C17H28N2O2/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3
InChIKeyJQMCLLAJJLVYOC-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.40
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-(diethylamino)ethyl 4-(butylamino)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-(butylamino)benzoate (CID 4651) is 2-(diethylamino)ethyl 4-(butylamino)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(butylamino)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-(butylamino)benzoate is CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-(butylamino)benzoate?
The InChIKey is JQMCLLAJJLVYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 4-(butylamino)benzoate?
2-(diethylamino)ethyl 4-(butylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(butylamino)benzoate is sourced from PubChem (CID 4651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).