3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene

C23H40N2 — CID 145466513

IUPAC3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene
SMILESC=C.C=C(NC(C)C(C)(C)C)C(C)(C#N)c1ccccc1.CC.CC
InChIInChI=1S/C17H24N2.2C2H6.C2H4/c1-13(16(3,4)5)19-14(2)17(6,12-18)15-10-8-7-9-11-15;3*1-2/h7-11,13,19H,2H2,1,3-6H3;2*1-2H3;1-2H2
InChIKeyLZPHOZVNIISHQJ-UHFFFAOYSA-N
MW344.59 g/mol
LogP6.86
Rot. Bonds4

About 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene

3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene (PubChem CID 145466513) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene
PubChem CID145466513
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene
SMILESC=C.C=C(NC(C)C(C)(C)C)C(C)(C#N)c1ccccc1.CC.CC
InChIInChI=1S/C17H24N2.2C2H6.C2H4/c1-13(16(3,4)5)19-14(2)17(6,12-18)15-10-8-7-9-11-15;3*1-2/h7-11,13,19H,2H2,1,3-6H3;2*1-2H3;1-2H2
InChIKeyLZPHOZVNIISHQJ-UHFFFAOYSA-N
XLogP6.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene (CID 145466513) is 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene is C=C.C=C(NC(C)C(C)(C)C)C(C)(C#N)c1ccccc1.CC.CC.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene?
The InChIKey is LZPHOZVNIISHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.2C2H6.C2H4/c1-13(16(3,4)5)19-14(2)17(6,12-18)15-10-8-7-9-11-15;3*1-2/h7-11,13,19H,2H2,1,3-6H3;2*1-2H3;1-2H2.
What are the key properties of 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene?
3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene has a molecular weight of 344.59 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene is sourced from PubChem (CID 145466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).