[4-(propylamino)phenyl] 2,2-dimethylpropanoate

C14H21NO2 — CID 82532439

IUPAC[4-(propylamino)phenyl] 2,2-dimethylpropanoate
SMILESCCCNc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-10-15-11-6-8-12(9-7-11)17-13(16)14(2,3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyRBEPRQPPVMDGSK-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.46
Rot. Bonds4

About [4-(propylamino)phenyl] 2,2-dimethylpropanoate

[4-(propylamino)phenyl] 2,2-dimethylpropanoate (PubChem CID 82532439) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [4-(propylamino)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(propylamino)phenyl] 2,2-dimethylpropanoate
PubChem CID82532439
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[4-(propylamino)phenyl] 2,2-dimethylpropanoate
SMILESCCCNc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-10-15-11-6-8-12(9-7-11)17-13(16)14(2,3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyRBEPRQPPVMDGSK-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.46
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] 2,2-dimethylpropanoate?
The IUPAC name of [4-(propylamino)phenyl] 2,2-dimethylpropanoate (CID 82532439) is [4-(propylamino)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(propylamino)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(propylamino)phenyl] 2,2-dimethylpropanoate is CCCNc1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(propylamino)phenyl] 2,2-dimethylpropanoate?
The InChIKey is RBEPRQPPVMDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-10-15-11-6-8-12(9-7-11)17-13(16)14(2,3)4/h6-9,15H,5,10H2,1-4H3.
What are the key properties of [4-(propylamino)phenyl] 2,2-dimethylpropanoate?
[4-(propylamino)phenyl] 2,2-dimethylpropanoate has a molecular weight of 235.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylamino)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 82532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).