[4-(propylamino)phenyl] benzoate

C16H17NO2 — CID 82532431

IUPAC[4-(propylamino)phenyl] benzoate
SMILESCCCNc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2/c1-2-12-17-14-8-10-15(11-9-14)19-16(18)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGGKFIBAQRRUOOK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.73
Rot. Bonds5

About [4-(propylamino)phenyl] benzoate

[4-(propylamino)phenyl] benzoate (PubChem CID 82532431) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is [4-(propylamino)phenyl] benzoate.

Molecular Properties

Compound Name[4-(propylamino)phenyl] benzoate
PubChem CID82532431
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name[4-(propylamino)phenyl] benzoate
SMILESCCCNc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2/c1-2-12-17-14-8-10-15(11-9-14)19-16(18)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGGKFIBAQRRUOOK-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(propylamino)phenyl] benzoate?
The IUPAC name of [4-(propylamino)phenyl] benzoate (CID 82532431) is [4-(propylamino)phenyl] benzoate.
What is the SMILES notation for [4-(propylamino)phenyl] benzoate?
The canonical SMILES for [4-(propylamino)phenyl] benzoate is CCCNc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(propylamino)phenyl] benzoate?
The InChIKey is GGKFIBAQRRUOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-12-17-14-8-10-15(11-9-14)19-16(18)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3.
What are the key properties of [4-(propylamino)phenyl] benzoate?
[4-(propylamino)phenyl] benzoate has a molecular weight of 255.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylamino)phenyl] benzoate is sourced from PubChem (CID 82532431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).