2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile

C15H17N3S — CID 104587238

IUPAC2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H17N3S/c1-15(2,10-16)11-17-8-14-18-13(9-19-14)12-6-4-3-5-7-12/h3-7,9,17H,8,11H2,1-2H3
InChIKeyNNXSOODFKWGVDA-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.45
Rot. Bonds5

About 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile

2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile (PubChem CID 104587238) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile
PubChem CID104587238
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile
SMILESCC(C)(C#N)CNCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C15H17N3S/c1-15(2,10-16)11-17-8-14-18-13(9-19-14)12-6-4-3-5-7-12/h3-7,9,17H,8,11H2,1-2H3
InChIKeyNNXSOODFKWGVDA-UHFFFAOYSA-N
XLogP3.45
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63932074
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
3-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
CID 65039690
3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
N',N'-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 62899204
2,2,3,3-tetramethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine
CID 79359346
2-cyclopropyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 103700231
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115566923
3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 115608434
2-ethylsulfinyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 115632299
2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 62899206
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile (CID 104587238) is 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile is CC(C)(C#N)CNCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile?
The InChIKey is NNXSOODFKWGVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-15(2,10-16)11-17-8-14-18-13(9-19-14)12-6-4-3-5-7-12/h3-7,9,17H,8,11H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile?
2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile has a molecular weight of 271.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propanenitrile is sourced from PubChem (CID 104587238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).