3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

C17H26N2 — CID 115234368

IUPAC3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCCc1ccc(C(C)(C)CNCC(C)(C)C#N)cc1
InChIInChI=1S/C17H26N2/c1-6-14-7-9-15(10-8-14)17(4,5)13-19-12-16(2,3)11-18/h7-10,19H,6,12-13H2,1-5H3
InChIKeyLKQFVTDVNNKHJX-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.67
Rot. Bonds6

About 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (PubChem CID 115234368) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
PubChem CID115234368
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCCc1ccc(C(C)(C)CNCC(C)(C)C#N)cc1
InChIInChI=1S/C17H26N2/c1-6-14-7-9-15(10-8-14)17(4,5)13-19-12-16(2,3)11-18/h7-10,19H,6,12-13H2,1-5H3
InChIKeyLKQFVTDVNNKHJX-UHFFFAOYSA-N
XLogP3.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
2-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129774
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234381
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
1-tert-butyl-4-ethylbenzene
CID 157359507
N-methyl-N'-[2-methyl-2-(4-propylphenyl)propyl]methanediamine
CID 115227465
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
2,2-dimethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanenitrile
CID 115234193
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
2-(4-ethylanilino)-2-methylpropanenitrile
CID 82125457
N-[2-(4-ethylphenyl)-2-methylpropyl]-2-(methylamino)acetamide;hydrochloride
CID 119802083
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (CID 115234368) is 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is CCc1ccc(C(C)(C)CNCC(C)(C)C#N)cc1.
What is the InChIKey of 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is LKQFVTDVNNKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-6-14-7-9-15(10-8-14)17(4,5)13-19-12-16(2,3)11-18/h7-10,19H,6,12-13H2,1-5H3.
What are the key properties of 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 258.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).