2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol

C12H17FN2O — CID 135908093

IUPAC2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol
SMILESCN(C)CCC/N=C/c1cc(F)ccc1O
InChIInChI=1S/C12H17FN2O/c1-15(2)7-3-6-14-9-10-8-11(13)4-5-12(10)16/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-9+
InChIKeyLEHSKVTXCIDSFC-NTEUORMPSA-N
MW224.28 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol

2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol (PubChem CID 135908093) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol
PubChem CID135908093
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol
SMILESCN(C)CCC/N=C/c1cc(F)ccc1O
InChIInChI=1S/C12H17FN2O/c1-15(2)7-3-6-14-9-10-8-11(13)4-5-12(10)16/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-9+
InChIKeyLEHSKVTXCIDSFC-NTEUORMPSA-N
XLogP1.90
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol?
The IUPAC name of 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol (CID 135908093) is 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol.
What is the SMILES notation for 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol?
The canonical SMILES for 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol is CN(C)CCC/N=C/c1cc(F)ccc1O.
What is the InChIKey of 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol?
The InChIKey is LEHSKVTXCIDSFC-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-15(2)7-3-6-14-9-10-8-11(13)4-5-12(10)16/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-9+.
What are the key properties of 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol?
2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol has a molecular weight of 224.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyliminomethyl]-4-fluorophenol is sourced from PubChem (CID 135908093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).