2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol

C14H17FN2O — CID 79091005

IUPAC2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol
SMILESCc1ccc(C)n1NC(C)c1ccc(F)cc1O
InChIInChI=1S/C14H17FN2O/c1-9-4-5-10(2)17(9)16-11(3)13-7-6-12(15)8-14(13)18/h4-8,11,16,18H,1-3H3
InChIKeyPHBIMAHHECXVHB-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.25
Rot. Bonds3

About 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol

2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol (PubChem CID 79091005) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol
PubChem CID79091005
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol
SMILESCc1ccc(C)n1NC(C)c1ccc(F)cc1O
InChIInChI=1S/C14H17FN2O/c1-9-4-5-10(2)17(9)16-11(3)13-7-6-12(15)8-14(13)18/h4-8,11,16,18H,1-3H3
InChIKeyPHBIMAHHECXVHB-UHFFFAOYSA-N
XLogP3.25
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-(piperidin-1-ylamino)ethyl]phenol
CID 83007049
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
5-fluoro-2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]phenol
CID 81350079
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
5-fluoro-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]phenol
CID 63066713
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]phenol
CID 82719895
5-fluoro-2-[1-(2,2,2-trifluoroethylamino)ethyl]phenol
CID 63064753
2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol
CID 107572030
5-fluoro-2-[1-[1-(5-methylfuran-2-yl)ethylamino]ethyl]phenol
CID 63064633
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2,6-dimethylphenol
CID 63064990
2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
CID 63064456

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol (CID 79091005) is 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol is Cc1ccc(C)n1NC(C)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol?
The InChIKey is PHBIMAHHECXVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-9-4-5-10(2)17(9)16-11(3)13-7-6-12(15)8-14(13)18/h4-8,11,16,18H,1-3H3.
What are the key properties of 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol?
2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol has a molecular weight of 248.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]-5-fluorophenol is sourced from PubChem (CID 79091005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).