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

C15H22N2 — CID 115254260

IUPAC3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
SMILESCc1cc(C)c(NCC(C#N)C(C)C)cc1C
InChIInChI=1S/C15H22N2/c1-10(2)14(8-16)9-17-15-7-12(4)11(3)6-13(15)5/h6-7,10,14,17H,9H2,1-5H3
InChIKeyNFXKMHYCTVKVST-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile

3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile (PubChem CID 115254260) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
PubChem CID115254260
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
SMILESCc1cc(C)c(NCC(C#N)C(C)C)cc1C
InChIInChI=1S/C15H22N2/c1-10(2)14(8-16)9-17-15-7-12(4)11(3)6-13(15)5/h6-7,10,14,17H,9H2,1-5H3
InChIKeyNFXKMHYCTVKVST-UHFFFAOYSA-N
XLogP3.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
3-methyl-2-[(2,3,5,6-tetramethylanilino)methyl]butanenitrile
CID 115254234
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
CID 115254319
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
2-methyl-N-(2,4,5-trimethylphenyl)butane-1,4-diamine
CID 115202328
3-N-(2,4,5-trimethylphenyl)propane-1,2,3-triamine
CID 115119407
2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
CID 168639832
1-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile (CID 115254260) is 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile is Cc1cc(C)c(NCC(C#N)C(C)C)cc1C.
What is the InChIKey of 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile?
The InChIKey is NFXKMHYCTVKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-10(2)14(8-16)9-17-15-7-12(4)11(3)6-13(15)5/h6-7,10,14,17H,9H2,1-5H3.
What are the key properties of 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile?
3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile is sourced from PubChem (CID 115254260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).