2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol

C17H21FN2O2S — CID 24749955

IUPAC2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
SMILESCN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
InChIKeyAPMCQNBYSJNSHZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.99
Rot. Bonds7

About 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol

2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol (PubChem CID 24749955) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
PubChem CID24749955
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
SMILESCN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3
InChIKeyAPMCQNBYSJNSHZ-UHFFFAOYSA-N
XLogP2.99
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol (CID 24749955) is 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol is CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N.
What is the InChIKey of 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The InChIKey is APMCQNBYSJNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-20(2)11-12-9-14(22-8-7-21)4-6-16(12)23-17-5-3-13(18)10-15(17)19/h3-6,9-10,21H,7-8,11,19H2,1-2H3.
What are the key properties of 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol has a molecular weight of 336.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-fluorophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol is sourced from PubChem (CID 24749955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).