ethyl 7-(3-aminophenyl)heptanoate

C15H23NO2 — CID 10083417

IUPACethyl 7-(3-aminophenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(N)c1
InChIInChI=1S/C15H23NO2/c1-2-18-15(17)11-6-4-3-5-8-13-9-7-10-14(16)12-13/h7,9-10,12H,2-6,8,11,16H2,1H3
InChIKeyWTVHRNHELGZNLD-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.32
Rot. Bonds8

About ethyl 7-(3-aminophenyl)heptanoate

ethyl 7-(3-aminophenyl)heptanoate (PubChem CID 10083417) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 7-(3-aminophenyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3-aminophenyl)heptanoate
PubChem CID10083417
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 7-(3-aminophenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1cccc(N)c1
InChIInChI=1S/C15H23NO2/c1-2-18-15(17)11-6-4-3-5-8-13-9-7-10-14(16)12-13/h7,9-10,12H,2-6,8,11,16H2,1H3
InChIKeyWTVHRNHELGZNLD-UHFFFAOYSA-N
XLogP3.32
TPSA52.32 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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-aminophenyl)heptanoate?
The IUPAC name of ethyl 7-(3-aminophenyl)heptanoate (CID 10083417) is ethyl 7-(3-aminophenyl)heptanoate.
What is the SMILES notation for ethyl 7-(3-aminophenyl)heptanoate?
The canonical SMILES for ethyl 7-(3-aminophenyl)heptanoate is CCOC(=O)CCCCCCc1cccc(N)c1.
What is the InChIKey of ethyl 7-(3-aminophenyl)heptanoate?
The InChIKey is WTVHRNHELGZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-18-15(17)11-6-4-3-5-8-13-9-7-10-14(16)12-13/h7,9-10,12H,2-6,8,11,16H2,1H3.
What are the key properties of ethyl 7-(3-aminophenyl)heptanoate?
ethyl 7-(3-aminophenyl)heptanoate has a molecular weight of 249.35 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-aminophenyl)heptanoate is sourced from PubChem (CID 10083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).