2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one

C16H24N2O — CID 106591777

IUPAC2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)c2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O/c1-3-5-13-8-9-18(11-13)16(19)12(2)14-6-4-7-15(17)10-14/h4,6-7,10,12-13H,3,5,8-9,11,17H2,1-2H3
InChIKeySNFJUDKMRUMNDG-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one

2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one (PubChem CID 106591777) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one
PubChem CID106591777
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)c2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O/c1-3-5-13-8-9-18(11-13)16(19)12(2)14-6-4-7-15(17)10-14/h4,6-7,10,12-13H,3,5,8-9,11,17H2,1-2H3
InChIKeySNFJUDKMRUMNDG-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one (CID 106591777) is 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one is CCCC1CCN(C(=O)C(C)c2cccc(N)c2)C1.
What is the InChIKey of 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one?
The InChIKey is SNFJUDKMRUMNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-5-13-8-9-18(11-13)16(19)12(2)14-6-4-7-15(17)10-14/h4,6-7,10,12-13H,3,5,8-9,11,17H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one?
2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 106591777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).