ethyl 4-(hexylamino)benzoate

C15H23NO2 — CID 43087812

IUPACethyl 4-(hexylamino)benzoate
SMILESCCCCCCNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-12-16-14-10-8-13(9-11-14)15(17)18-4-2/h8-11,16H,3-7,12H2,1-2H3
InChIKeyQGKMIOPBDSQNBK-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.86
Rot. Bonds8

About ethyl 4-(hexylamino)benzoate

ethyl 4-(hexylamino)benzoate (PubChem CID 43087812) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 4-(hexylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(hexylamino)benzoate
PubChem CID43087812
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 4-(hexylamino)benzoate
SMILESCCCCCCNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-7-12-16-14-10-8-13(9-11-14)15(17)18-4-2/h8-11,16H,3-7,12H2,1-2H3
InChIKeyQGKMIOPBDSQNBK-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 4-(hexylamino)benzoate?
The IUPAC name of ethyl 4-(hexylamino)benzoate (CID 43087812) is ethyl 4-(hexylamino)benzoate.
What is the SMILES notation for ethyl 4-(hexylamino)benzoate?
The canonical SMILES for ethyl 4-(hexylamino)benzoate is CCCCCCNc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(hexylamino)benzoate?
The InChIKey is QGKMIOPBDSQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-7-12-16-14-10-8-13(9-11-14)15(17)18-4-2/h8-11,16H,3-7,12H2,1-2H3.
What are the key properties of ethyl 4-(hexylamino)benzoate?
ethyl 4-(hexylamino)benzoate has a molecular weight of 249.35 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hexylamino)benzoate is sourced from PubChem (CID 43087812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).