2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol

C13H20FNO2 — CID 103880650

IUPAC2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(C)c(F)c1
InChIInChI=1S/C13H20FNO2/c1-3-13(8-16,9-17)15-7-11-5-4-10(2)12(14)6-11/h4-6,15-17H,3,7-9H2,1-2H3
InChIKeyVPPSMAOIXFVGOK-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.36
Rot. Bonds6

About 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol

2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol (PubChem CID 103880650) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
PubChem CID103880650
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(C)c(F)c1
InChIInChI=1S/C13H20FNO2/c1-3-13(8-16,9-17)15-7-11-5-4-10(2)12(14)6-11/h4-6,15-17H,3,7-9H2,1-2H3
InChIKeyVPPSMAOIXFVGOK-UHFFFAOYSA-N
XLogP1.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850289
2-ethyl-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 62519065
2-ethyl-2-[(4-fluoro-2-methylphenyl)methylamino]propane-1,3-diol
CID 107864906
2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
CID 113344545
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 113248212
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol
CID 113344548
2-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]propan-2-amine
CID 103700181
2-amino-2-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 79809845
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
2-ethyl-2-[(2,4,6-trimethylphenyl)methylamino]propane-1,3-diol
CID 114010508

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol (CID 103880650) is 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol is CCC(CO)(CO)NCc1ccc(C)c(F)c1.
What is the InChIKey of 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol?
The InChIKey is VPPSMAOIXFVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-3-13(8-16,9-17)15-7-11-5-4-10(2)12(14)6-11/h4-6,15-17H,3,7-9H2,1-2H3.
What are the key properties of 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol?
2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol has a molecular weight of 241.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 103880650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).