2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile

C17H20N2S — CID 61005238

IUPAC2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCC(C)(C)c1ccc(C(C#N)NCc2cccs2)cc1
InChIInChI=1S/C17H20N2S/c1-17(2,3)14-8-6-13(7-9-14)16(11-18)19-12-15-5-4-10-20-15/h4-10,16,19H,12H2,1-3H3
InChIKeyWEIMVLGRQQMOGX-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.40
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile

2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile (PubChem CID 61005238) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
PubChem CID61005238
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
SMILESCC(C)(C)c1ccc(C(C#N)NCc2cccs2)cc1
InChIInChI=1S/C17H20N2S/c1-17(2,3)14-8-6-13(7-9-14)16(11-18)19-12-15-5-4-10-20-15/h4-10,16,19H,12H2,1-3H3
InChIKeyWEIMVLGRQQMOGX-UHFFFAOYSA-N
XLogP4.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-3-pyridinyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104822436
2-(3,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 106528833
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(thiophen-2-ylmethylamino)acetonitrile
CID 115350886
2-(1-methyl-2,3-dihydroindol-5-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 62095168
2-(2-ethylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 62415861
2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
CID 82019992
2-(1-phenylpyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005442
4-methyl-2-(thiophen-2-ylmethylamino)pentanenitrile
CID 61005240
2-(2-chloro-6-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104816461
2-(2,5-difluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887054
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
3-methyl-2-(thiophen-2-ylmethylamino)pentanenitrile
CID 61318743

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile (CID 61005238) is 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile is CC(C)(C)c1ccc(C(C#N)NCc2cccs2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile?
The InChIKey is WEIMVLGRQQMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-17(2,3)14-8-6-13(7-9-14)16(11-18)19-12-15-5-4-10-20-15/h4-10,16,19H,12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile?
2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile has a molecular weight of 284.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 61005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).