2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile

C18H19FN2O2 — CID 133383913

IUPAC2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
SMILESCCN(Cc1ccc(OC)c(OC)c1)c1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-4-21(16-7-5-6-15(19)14(16)11-20)12-13-8-9-17(22-2)18(10-13)23-3/h5-10H,4,12H2,1-3H3
InChIKeyXKGXCVYAYQWTHZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.74
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile

2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile (PubChem CID 133383913) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
PubChem CID133383913
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
SMILESCCN(Cc1ccc(OC)c(OC)c1)c1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-4-21(16-7-5-6-15(19)14(16)11-20)12-13-8-9-17(22-2)18(10-13)23-3/h5-10H,4,12H2,1-3H3
InChIKeyXKGXCVYAYQWTHZ-UHFFFAOYSA-N
XLogP3.74
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pyridine-2-carbonitrile
CID 176963272
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 65344258
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
CID 55432021
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-ethyl-2-fluoroaniline
CID 62019121
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-5-methylpyrimidin-2-amine
CID 133423616
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-(N-ethyl-4-fluoroanilino)-6-fluorobenzonitrile
CID 79513025
4-[(N-ethyl-3,4-dimethoxyanilino)methyl]phenol
CID 175433154
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204
2-(N-ethyl-3-methylanilino)-6-fluorobenzonitrile
CID 79512628

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile (CID 133383913) is 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile is CCN(Cc1ccc(OC)c(OC)c1)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile?
The InChIKey is XKGXCVYAYQWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-4-21(16-7-5-6-15(19)14(16)11-20)12-13-8-9-17(22-2)18(10-13)23-3/h5-10H,4,12H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile?
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile has a molecular weight of 314.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 133383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).