1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol

C16H25FN2O — CID 103356559

IUPAC1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESCCCNC(C)c1ccc(N2CCC(C)(O)C2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-4-8-18-12(2)13-5-6-15(14(17)10-13)19-9-7-16(3,20)11-19/h5-6,10,12,18,20H,4,7-9,11H2,1-3H3
InChIKeyAVNXFEDIFKNUTI-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.85
Rot. Bonds5

About 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol

1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103356559) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
PubChem CID103356559
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESCCCNC(C)c1ccc(N2CCC(C)(O)C2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-4-8-18-12(2)13-5-6-15(14(17)10-13)19-9-7-16(3,20)11-19/h5-6,10,12,18,20H,4,7-9,11H2,1-3H3
InChIKeyAVNXFEDIFKNUTI-UHFFFAOYSA-N
XLogP2.85
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol (CID 103356559) is 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol is CCCNC(C)c1ccc(N2CCC(C)(O)C2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is AVNXFEDIFKNUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-8-18-12(2)13-5-6-15(14(17)10-13)19-9-7-16(3,20)11-19/h5-6,10,12,18,20H,4,7-9,11H2,1-3H3.
What are the key properties of 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol?
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 280.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).