ethyl 4-(3-aminophenyl)butanoate

C12H17NO2 — CID 66895353

IUPACethyl 4-(3-aminophenyl)butanoate
SMILESCCOC(=O)CCCc1cccc(N)c1
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8,13H2,1H3
InChIKeyQMOFEHFWKKNFJS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.15
Rot. Bonds5

About ethyl 4-(3-aminophenyl)butanoate

ethyl 4-(3-aminophenyl)butanoate (PubChem CID 66895353) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 4-(3-aminophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-aminophenyl)butanoate
PubChem CID66895353
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 4-(3-aminophenyl)butanoate
SMILESCCOC(=O)CCCc1cccc(N)c1
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8,13H2,1H3
InChIKeyQMOFEHFWKKNFJS-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminophenyl)butanoate?
The IUPAC name of ethyl 4-(3-aminophenyl)butanoate (CID 66895353) is ethyl 4-(3-aminophenyl)butanoate.
What is the SMILES notation for ethyl 4-(3-aminophenyl)butanoate?
The canonical SMILES for ethyl 4-(3-aminophenyl)butanoate is CCOC(=O)CCCc1cccc(N)c1.
What is the InChIKey of ethyl 4-(3-aminophenyl)butanoate?
The InChIKey is QMOFEHFWKKNFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-12(14)8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8,13H2,1H3.
What are the key properties of ethyl 4-(3-aminophenyl)butanoate?
ethyl 4-(3-aminophenyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminophenyl)butanoate is sourced from PubChem (CID 66895353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).