2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile

C16H24N2 — CID 82085599

IUPAC2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile
SMILESCc1ccc(C(C)(C)C)cc1C(C#N)CN(C)C
InChIInChI=1S/C16H24N2/c1-12-7-8-14(16(2,3)4)9-15(12)13(10-17)11-18(5)6/h7-9,13H,11H2,1-6H3
InChIKeyJKKMIPSTMFBBRV-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.46
Rot. Bonds3

About 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile

2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile (PubChem CID 82085599) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile
PubChem CID82085599
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile
SMILESCc1ccc(C(C)(C)C)cc1C(C#N)CN(C)C
InChIInChI=1S/C16H24N2/c1-12-7-8-14(16(2,3)4)9-15(12)13(10-17)11-18(5)6/h7-9,13H,11H2,1-6H3
InChIKeyJKKMIPSTMFBBRV-UHFFFAOYSA-N
XLogP3.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile (CID 82085599) is 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile is Cc1ccc(C(C)(C)C)cc1C(C#N)CN(C)C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile?
The InChIKey is JKKMIPSTMFBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-7-8-14(16(2,3)4)9-15(12)13(10-17)11-18(5)6/h7-9,13H,11H2,1-6H3.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile?
2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-3-(dimethylamino)propanenitrile is sourced from PubChem (CID 82085599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).