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

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Related Compounds

2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171826307
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
CID 171825818
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
CID 161436729
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
1-(2-fluoro-3-methylphenyl)propan-1-ol
CID 115787793
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
ethyl acetate;toluene
CID 66707740

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).