3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one

C13H18N2O — CID 847784

IUPAC3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O/c14-12-6-3-11(4-7-12)5-8-13(16)15-9-1-2-10-15/h3-4,6-7H,1-2,5,8-10,14H2
InChIKeyRPHIFDVKRFUWGW-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.82
Rot. Bonds3

About 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 847784) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID847784
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O/c14-12-6-3-11(4-7-12)5-8-13(16)15-9-1-2-10-15/h3-4,6-7H,1-2,5,8-10,14H2
InChIKeyRPHIFDVKRFUWGW-UHFFFAOYSA-N
XLogP1.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 847784) is 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one is Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RPHIFDVKRFUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-12-6-3-11(4-7-12)5-8-13(16)15-9-1-2-10-15/h3-4,6-7H,1-2,5,8-10,14H2.
What are the key properties of 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 847784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).