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

C19H24FNO3 — CID 171826307

IUPAC2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F
InChIInChI=1S/C15H16FNO.C4H8O2/c1-9-4-3-5-13(18)14(9)11-6-10(2)15(16)12(7-11)8-17;1-3-6-4(2)5/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3
InChIKeyPWORQSJMQTZDCF-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.84
Rot. Bonds3

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

2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate (PubChem CID 171826307) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
PubChem CID171826307
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F
InChIInChI=1S/C15H16FNO.C4H8O2/c1-9-4-3-5-13(18)14(9)11-6-10(2)15(16)12(7-11)8-17;1-3-6-4(2)5/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3
InChIKeyPWORQSJMQTZDCF-UHFFFAOYSA-N
XLogP3.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
CID 171825818
2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171825652
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3,5-dimethylphenol
CID 171825429
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
benzene-1,3-diol;ethyl acetate
CID 175540003
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
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 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
acetic acid;ethyl acetate;methanol;toluene
CID 19857576

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate (CID 171826307) is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate.
What is the SMILES notation for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The canonical SMILES for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate is CCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F.
What is the InChIKey of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
The InChIKey is PWORQSJMQTZDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO.C4H8O2/c1-9-4-3-5-13(18)14(9)11-6-10(2)15(16)12(7-11)8-17;1-3-6-4(2)5/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate?
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate has a molecular weight of 333.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate is sourced from PubChem (CID 171826307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).