2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile

C18H20N2 — CID 103851300

IUPAC2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1ccc(C(C)NCc2ccccc2C#N)c(C)c1
InChIInChI=1S/C18H20N2/c1-13-8-9-18(14(2)10-13)15(3)20-12-17-7-5-4-6-16(17)11-19/h4-10,15,20H,12H2,1-3H3
InChIKeyXDAIBDOPPKVORA-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.03
Rot. Bonds4

About 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile

2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 103851300) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
PubChem CID103851300
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1ccc(C(C)NCc2ccccc2C#N)c(C)c1
InChIInChI=1S/C18H20N2/c1-13-8-9-18(14(2)10-13)15(3)20-12-17-7-5-4-6-16(17)11-19/h4-10,15,20H,12H2,1-3H3
InChIKeyXDAIBDOPPKVORA-UHFFFAOYSA-N
XLogP4.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
CID 42921657
1-(2,4-dimethylphenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 18767185
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
1-(2,4-dimethylphenyl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62472782
2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 93034581
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile (CID 103851300) is 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile is Cc1ccc(C(C)NCc2ccccc2C#N)c(C)c1.
What is the InChIKey of 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is XDAIBDOPPKVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-8-9-18(14(2)10-13)15(3)20-12-17-7-5-4-6-16(17)11-19/h4-10,15,20H,12H2,1-3H3.
What are the key properties of 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile?
2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 103851300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).