2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate

C20H26FNO3 — CID 171825652

IUPAC2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(C(C)N)c1F
InChIInChI=1S/C16H18FNO.C4H8O2/c1-9-5-4-6-14(19)15(9)12-7-10(2)16(17)13(8-12)11(3)18;1-3-6-4(2)5/h4-8,11,19H,18H2,1-3H3;3H2,1-2H3
InChIKeyARXNCUMYGCGFBG-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.40
Rot. Bonds3

About 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate

2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate (PubChem CID 171825652) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
PubChem CID171825652
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(C(C)N)c1F
InChIInChI=1S/C16H18FNO.C4H8O2/c1-9-5-4-6-14(19)15(9)12-7-10(2)16(17)13(8-12)11(3)18;1-3-6-4(2)5/h4-8,11,19H,18H2,1-3H3;3H2,1-2H3
InChIKeyARXNCUMYGCGFBG-UHFFFAOYSA-N
XLogP4.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate 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 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The IUPAC name of 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate (CID 171825652) is 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate.
What is the SMILES notation for 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The canonical SMILES for 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate is CCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(C(C)N)c1F.
What is the InChIKey of 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The InChIKey is ARXNCUMYGCGFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO.C4H8O2/c1-9-5-4-6-14(19)15(9)12-7-10(2)16(17)13(8-12)11(3)18;1-3-6-4(2)5/h4-8,11,19H,18H2,1-3H3;3H2,1-2H3.
What are the key properties of 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate has a molecular weight of 347.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate is sourced from PubChem (CID 171825652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).