2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile

C18H19FN2O2 — CID 133328227

IUPAC2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
SMILESCOc1cc(C)c(C(C)Nc2ccc(F)cc2C#N)cc1OC
InChIInChI=1S/C18H19FN2O2/c1-11-7-17(22-3)18(23-4)9-15(11)12(2)21-16-6-5-14(19)8-13(16)10-20/h5-9,12,21H,1-4H3
InChIKeySGMUINODZROLAX-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.20
Rot. Bonds5

About 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile

2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile (PubChem CID 133328227) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
PubChem CID133328227
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
SMILESCOc1cc(C)c(C(C)Nc2ccc(F)cc2C#N)cc1OC
InChIInChI=1S/C18H19FN2O2/c1-11-7-17(22-3)18(23-4)9-15(11)12(2)21-16-6-5-14(19)8-13(16)10-20/h5-9,12,21H,1-4H3
InChIKeySGMUINODZROLAX-UHFFFAOYSA-N
XLogP4.20
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
CID 133316871
4-acetyl-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]benzonitrile
CID 133456160
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
2-[1-(2,4,5-trimethylphenyl)ethylamino]benzonitrile
CID 43110526
N-[1-(4-fluorophenyl)ethyl]-4,5-dimethoxy-2-methylaniline
CID 43225074
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile (CID 133328227) is 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile is COc1cc(C)c(C(C)Nc2ccc(F)cc2C#N)cc1OC.
What is the InChIKey of 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile?
The InChIKey is SGMUINODZROLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-11-7-17(22-3)18(23-4)9-15(11)12(2)21-16-6-5-14(19)8-13(16)10-20/h5-9,12,21H,1-4H3.
What are the key properties of 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile?
2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile has a molecular weight of 314.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 133328227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).