ethyl 5-(3-aminophenyl)pentanoate

C13H19NO2 — CID 11775691

IUPACethyl 5-(3-aminophenyl)pentanoate
SMILESCCOC(=O)CCCCc1cccc(N)c1
InChIInChI=1S/C13H19NO2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10H,2-4,6,9,14H2,1H3
InChIKeySBTOESFGCNTHKT-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.54
Rot. Bonds6

About ethyl 5-(3-aminophenyl)pentanoate

ethyl 5-(3-aminophenyl)pentanoate (PubChem CID 11775691) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 5-(3-aminophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3-aminophenyl)pentanoate
PubChem CID11775691
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 5-(3-aminophenyl)pentanoate
SMILESCCOC(=O)CCCCc1cccc(N)c1
InChIInChI=1S/C13H19NO2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10H,2-4,6,9,14H2,1H3
InChIKeySBTOESFGCNTHKT-UHFFFAOYSA-N
XLogP2.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.54
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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Related Compounds

ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
6-(3-aminophenyl)hexanamide
CID 121009137
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-aminophenyl)pentanoate?
The IUPAC name of ethyl 5-(3-aminophenyl)pentanoate (CID 11775691) is ethyl 5-(3-aminophenyl)pentanoate.
What is the SMILES notation for ethyl 5-(3-aminophenyl)pentanoate?
The canonical SMILES for ethyl 5-(3-aminophenyl)pentanoate is CCOC(=O)CCCCc1cccc(N)c1.
What is the InChIKey of ethyl 5-(3-aminophenyl)pentanoate?
The InChIKey is SBTOESFGCNTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10H,2-4,6,9,14H2,1H3.
What are the key properties of ethyl 5-(3-aminophenyl)pentanoate?
ethyl 5-(3-aminophenyl)pentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-aminophenyl)pentanoate is sourced from PubChem (CID 11775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).