2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile

C17H26N2 — CID 115254278

IUPAC2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
SMILESCc1cc(C(C)(C)C)ccc1NCC(C#N)C(C)C
InChIInChI=1S/C17H26N2/c1-12(2)14(10-18)11-19-16-8-7-15(9-13(16)3)17(4,5)6/h7-9,12,14,19H,11H2,1-6H3
InChIKeyLXYBTMMGMYILLM-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.50
Rot. Bonds4

About 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile

2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile (PubChem CID 115254278) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
PubChem CID115254278
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
SMILESCc1cc(C(C)(C)C)ccc1NCC(C#N)C(C)C
InChIInChI=1S/C17H26N2/c1-12(2)14(10-18)11-19-16-8-7-15(9-13(16)3)17(4,5)6/h7-9,12,14,19H,11H2,1-6H3
InChIKeyLXYBTMMGMYILLM-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
CID 115254260
1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
3-methyl-2-[(2,3,5,6-tetramethylanilino)methyl]butanenitrile
CID 115254234
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
CID 115254319
N-(bromomethyl)-4-tert-butyl-2-methylaniline
CID 115261604
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
CID 115253828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile (CID 115254278) is 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile is Cc1cc(C(C)(C)C)ccc1NCC(C#N)C(C)C.
What is the InChIKey of 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile?
The InChIKey is LXYBTMMGMYILLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-12(2)14(10-18)11-19-16-8-7-15(9-13(16)3)17(4,5)6/h7-9,12,14,19H,11H2,1-6H3.
What are the key properties of 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile?
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).