1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one

C13H18N2O — CID 140980834

IUPAC1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc(N)cc1)C1CCNC1
InChIInChI=1S/C13H18N2O/c1-9(11-6-7-15-8-11)13(16)10-2-4-12(14)5-3-10/h2-5,9,11,15H,6-8,14H2,1H3
InChIKeyPQWLMAVHGQKEPG-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.70
Rot. Bonds3

About 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one

1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one (PubChem CID 140980834) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one
PubChem CID140980834
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc(N)cc1)C1CCNC1
InChIInChI=1S/C13H18N2O/c1-9(11-6-7-15-8-11)13(16)10-2-4-12(14)5-3-10/h2-5,9,11,15H,6-8,14H2,1H3
InChIKeyPQWLMAVHGQKEPG-UHFFFAOYSA-N
XLogP1.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one (CID 140980834) is 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one is CC(C(=O)c1ccc(N)cc1)C1CCNC1.
What is the InChIKey of 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The InChIKey is PQWLMAVHGQKEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(11-6-7-15-8-11)13(16)10-2-4-12(14)5-3-10/h2-5,9,11,15H,6-8,14H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one?
1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 140980834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).