ethyl 17-(2-aminophenyl)heptadecanoate

C25H43NO2 — CID 21163280

IUPACethyl 17-(2-aminophenyl)heptadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCc1ccccc1N
InChIInChI=1S/C25H43NO2/c1-2-28-25(27)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-20-17-18-21-24(23)26/h17-18,20-21H,2-16,19,22,26H2,1H3
InChIKeyBUDTXNNYWWRURP-UHFFFAOYSA-N
MW389.62 g/mol
LogP7.23
Rot. Bonds18

About ethyl 17-(2-aminophenyl)heptadecanoate

ethyl 17-(2-aminophenyl)heptadecanoate (PubChem CID 21163280) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is ethyl 17-(2-aminophenyl)heptadecanoate.

Molecular Properties

Compound Nameethyl 17-(2-aminophenyl)heptadecanoate
PubChem CID21163280
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Nameethyl 17-(2-aminophenyl)heptadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCc1ccccc1N
InChIInChI=1S/C25H43NO2/c1-2-28-25(27)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-20-17-18-21-24(23)26/h17-18,20-21H,2-16,19,22,26H2,1H3
InChIKeyBUDTXNNYWWRURP-UHFFFAOYSA-N
XLogP7.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.23
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

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ethyl 5-(2-aminophenyl)sulfanylpentanoate
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ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
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ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
2-tetradecylaniline
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CID 3298183
diethyl hexanedioate
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CID 11775691

Frequently Asked Questions

What is the IUPAC name of ethyl 17-(2-aminophenyl)heptadecanoate?
The IUPAC name of ethyl 17-(2-aminophenyl)heptadecanoate (CID 21163280) is ethyl 17-(2-aminophenyl)heptadecanoate.
What is the SMILES notation for ethyl 17-(2-aminophenyl)heptadecanoate?
The canonical SMILES for ethyl 17-(2-aminophenyl)heptadecanoate is CCOC(=O)CCCCCCCCCCCCCCCCc1ccccc1N.
What is the InChIKey of ethyl 17-(2-aminophenyl)heptadecanoate?
The InChIKey is BUDTXNNYWWRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-2-28-25(27)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-20-17-18-21-24(23)26/h17-18,20-21H,2-16,19,22,26H2,1H3.
What are the key properties of ethyl 17-(2-aminophenyl)heptadecanoate?
ethyl 17-(2-aminophenyl)heptadecanoate has a molecular weight of 389.62 g/mol, XLogP of 7.23, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-(2-aminophenyl)heptadecanoate is sourced from PubChem (CID 21163280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).