2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile

C17H20N2S — CID 63991844

IUPAC2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile
SMILESCc1ccsc1C(C)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C17H20N2S/c1-12-9-10-20-16(12)13(2)19-15-7-5-14(6-8-15)17(3,4)11-18/h5-10,13,19H,1-4H3
InChIKeyVDDWFABDYJAZHL-UHFFFAOYSA-N
MW284.43 g/mol
LogP5.03
Rot. Bonds4

About 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile

2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile (PubChem CID 63991844) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile
PubChem CID63991844
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile
SMILESCc1ccsc1C(C)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C17H20N2S/c1-12-9-10-20-16(12)13(2)19-15-7-5-14(6-8-15)17(3,4)11-18/h5-10,13,19H,1-4H3
InChIKeyVDDWFABDYJAZHL-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63991012
4-(difluoromethylsulfanyl)-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993026
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
CID 102868301
N-methyl-4-[1-(3-methylthiophen-2-yl)ethylamino]benzenesulfonamide
CID 63993060
N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
CID 63990671
2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]-3H-benzimidazol-5-amine
CID 63991681
N-[1-(3-methylthiophen-2-yl)ethyl]-4-piperidin-1-ylaniline
CID 63992461
2-[4-(1-cyclopropylethylamino)phenyl]-2-methylpropanenitrile
CID 43674409
N-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 63991666
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991436
4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63991268
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile (CID 63991844) is 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile is Cc1ccsc1C(C)Nc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile?
The InChIKey is VDDWFABDYJAZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-9-10-20-16(12)13(2)19-15-7-5-14(6-8-15)17(3,4)11-18/h5-10,13,19H,1-4H3.
What are the key properties of 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile?
2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile has a molecular weight of 284.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile is sourced from PubChem (CID 63991844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).