phenyl 3-[4-(decylamino)phenyl]propanoate

C25H35NO2 — CID 20525929

IUPACphenyl 3-[4-(decylamino)phenyl]propanoate
SMILESCCCCCCCCCCNc1ccc(CCC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-12-21-26-23-18-15-22(16-19-23)17-20-25(27)28-24-13-10-9-11-14-24/h9-11,13-16,18-19,26H,2-8,12,17,20-21H2,1H3
InChIKeyGGRNDSJNJJAQDE-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.78
Rot. Bonds14

About phenyl 3-[4-(decylamino)phenyl]propanoate

phenyl 3-[4-(decylamino)phenyl]propanoate (PubChem CID 20525929) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is phenyl 3-[4-(decylamino)phenyl]propanoate.

Molecular Properties

Compound Namephenyl 3-[4-(decylamino)phenyl]propanoate
PubChem CID20525929
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Namephenyl 3-[4-(decylamino)phenyl]propanoate
SMILESCCCCCCCCCCNc1ccc(CCC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-12-21-26-23-18-15-22(16-19-23)17-20-25(27)28-24-13-10-9-11-14-24/h9-11,13-16,18-19,26H,2-8,12,17,20-21H2,1H3
InChIKeyGGRNDSJNJJAQDE-UHFFFAOYSA-N
XLogP6.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525761
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
methyl 4-(4-hexylanilino)butanoate
CID 142177665
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
N-hexyl-4-phenoxyaniline
CID 28876890

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[4-(decylamino)phenyl]propanoate?
The IUPAC name of phenyl 3-[4-(decylamino)phenyl]propanoate (CID 20525929) is phenyl 3-[4-(decylamino)phenyl]propanoate.
What is the SMILES notation for phenyl 3-[4-(decylamino)phenyl]propanoate?
The canonical SMILES for phenyl 3-[4-(decylamino)phenyl]propanoate is CCCCCCCCCCNc1ccc(CCC(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 3-[4-(decylamino)phenyl]propanoate?
The InChIKey is GGRNDSJNJJAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-12-21-26-23-18-15-22(16-19-23)17-20-25(27)28-24-13-10-9-11-14-24/h9-11,13-16,18-19,26H,2-8,12,17,20-21H2,1H3.
What are the key properties of phenyl 3-[4-(decylamino)phenyl]propanoate?
phenyl 3-[4-(decylamino)phenyl]propanoate has a molecular weight of 381.56 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[4-(decylamino)phenyl]propanoate is sourced from PubChem (CID 20525929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).