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

C21H30FNO3 — CID 171825818

IUPAC2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
SMILESCC.CCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F
InChIInChI=1S/C15H16FNO.C4H8O2.C2H6/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;1-2/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyULAMPLPGPRUTCG-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.87
Rot. Bonds3

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

2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate (PubChem CID 171825818) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
PubChem CID171825818
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate
SMILESCC.CCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F
InChIInChI=1S/C15H16FNO.C4H8O2.C2H6/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;1-2/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyULAMPLPGPRUTCG-UHFFFAOYSA-N
XLogP4.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.87
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-(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
benzene;ethane;ethyl acetate;methoxymethane;tungsten
CID 157497043
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate?
The IUPAC name of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate (CID 171825818) is 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate.
What is the SMILES notation for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate?
The canonical SMILES for 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate is CC.CCOC(C)=O.Cc1cc(-c2c(C)cccc2O)cc(CN)c1F.
What is the InChIKey of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate?
The InChIKey is ULAMPLPGPRUTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO.C4H8O2.C2H6/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;1-2/h3-7,18H,8,17H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate?
2-[3-(aminomethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethane;ethyl acetate has a molecular weight of 363.47 g/mol, XLogP of 4.87, 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;ethane;ethyl acetate is sourced from PubChem (CID 171825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).