2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile

C15H22N2O — CID 115253639

IUPAC2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1cc(C)c(C)cc1OC
InChIInChI=1S/C15H22N2O/c1-6-13(9-16)10-17(4)14-7-11(2)12(3)8-15(14)18-5/h7-8,13H,6,10H2,1-5H3
InChIKeyTUBOCMDWZDCROV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.30
Rot. Bonds5

About 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile

2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile (PubChem CID 115253639) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile
PubChem CID115253639
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1cc(C)c(C)cc1OC
InChIInChI=1S/C15H22N2O/c1-6-13(9-16)10-17(4)14-7-11(2)12(3)8-15(14)18-5/h7-8,13H,6,10H2,1-5H3
InChIKeyTUBOCMDWZDCROV-UHFFFAOYSA-N
XLogP3.30
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
CID 115253621
3-(2-methoxy-N,4,5-trimethylanilino)propane-1,2-diol
CID 115121985
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745
N-(bromomethyl)-2-methoxy-N,4,5-trimethylaniline
CID 115261698
2-[[methyl-[(2,4,5-trimethylphenyl)methyl]amino]methyl]butanenitrile
CID 115253935
1-N-(5-chloro-2-methoxy-4-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196394
2-[[methyl(naphthalen-1-yl)amino]methyl]butanenitrile
CID 115253733
2-methoxy-N,N,4,5-tetramethylaniline
CID 117043608
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
CID 115254023
2-[[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methyl]butanenitrile
CID 115254132
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile?
The IUPAC name of 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile (CID 115253639) is 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile.
What is the SMILES notation for 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile?
The canonical SMILES for 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile is CCC(C#N)CN(C)c1cc(C)c(C)cc1OC.
What is the InChIKey of 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile?
The InChIKey is TUBOCMDWZDCROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-6-13(9-16)10-17(4)14-7-11(2)12(3)8-15(14)18-5/h7-8,13H,6,10H2,1-5H3.
What are the key properties of 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile?
2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile is sourced from PubChem (CID 115253639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).