2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile

C12H18N2S — CID 65248968

IUPAC2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
SMILESCC(C)(C#N)CCNCCc1cccs1
InChIInChI=1S/C12H18N2S/c1-12(2,10-13)6-8-14-7-5-11-4-3-9-15-11/h3-4,9,14H,5-8H2,1-2H3
InChIKeyIZYRBLOTRCWKEC-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.82
Rot. Bonds6

About 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile

2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile (PubChem CID 65248968) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
PubChem CID65248968
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
SMILESCC(C)(C#N)CCNCCc1cccs1
InChIInChI=1S/C12H18N2S/c1-12(2,10-13)6-8-14-7-5-11-4-3-9-15-11/h3-4,9,14H,5-8H2,1-2H3
InChIKeyIZYRBLOTRCWKEC-UHFFFAOYSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine
CID 115200758
2-methyl-4-(2-thiophen-2-ylethylamino)butan-2-ol
CID 79361899
N-(2-thiophen-2-ylethyl)pent-3-yn-1-amine
CID 104806086
N-methyl-N'-(2-thiophen-2-ylethyl)methanediamine
CID 115227113
N-[2-(2-methylpropylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
CID 62577565
4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248609
2,2-dimethyl-6-[propan-2-yl(thiophen-2-ylmethyl)amino]hexanenitrile
CID 106709914
N-(bromomethyl)-2-thiophen-2-ylethanamine
CID 115262160
2-chloro-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 65024360
3-methoxy-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 60925441
2,2-dimethyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanenitrile
CID 80526708
2-amino-2-methyl-3-thiophen-2-ylpropanenitrile
CID 82074760

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile (CID 65248968) is 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile is CC(C)(C#N)CCNCCc1cccs1.
What is the InChIKey of 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile?
The InChIKey is IZYRBLOTRCWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-12(2,10-13)6-8-14-7-5-11-4-3-9-15-11/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile?
2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile has a molecular weight of 222.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile is sourced from PubChem (CID 65248968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).