3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile

C18H19FN2 — CID 43728275

IUPAC3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1ccc(C)c(C(C)Nc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C18H19FN2/c1-11-5-6-12(2)16(7-11)14(4)21-18-9-15(10-20)8-17(19)13(18)3/h5-9,14,21H,1-4H3
InChIKeyRIZHTFYYKVKARK-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.80
Rot. Bonds3

About 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile

3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 43728275) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID43728275
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1ccc(C)c(C(C)Nc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C18H19FN2/c1-11-5-6-12(2)16(7-11)14(4)21-18-9-15(10-20)8-17(19)13(18)3/h5-9,14,21H,1-4H3
InChIKeyRIZHTFYYKVKARK-UHFFFAOYSA-N
XLogP4.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 54881919
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]-4-methylbenzonitrile
CID 62104639
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluoroaniline
CID 43119372
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-difluoroaniline
CID 43097532

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile (CID 43728275) is 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile is Cc1ccc(C)c(C(C)Nc2cc(C#N)cc(F)c2C)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is RIZHTFYYKVKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-11-5-6-12(2)16(7-11)14(4)21-18-9-15(10-20)8-17(19)13(18)3/h5-9,14,21H,1-4H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).