(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile

C12H22N2 — CID 12526713

IUPAC(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile
SMILESCC/C(C)=C(\C#N)N(CC)C(C)(C)C
InChIInChI=1S/C12H22N2/c1-7-10(3)11(9-13)14(8-2)12(4,5)6/h7-8H2,1-6H3/b11-10+
InChIKeyQEHLCWSPKJZHGA-ZHACJKMWSA-N
MW194.32 g/mol
LogP3.31
Rot. Bonds3

About (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile

(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile (PubChem CID 12526713) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile
PubChem CID12526713
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile
SMILESCC/C(C)=C(\C#N)N(CC)C(C)(C)C
InChIInChI=1S/C12H22N2/c1-7-10(3)11(9-13)14(8-2)12(4,5)6/h7-8H2,1-6H3/b11-10+
InChIKeyQEHLCWSPKJZHGA-ZHACJKMWSA-N
XLogP3.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile?
The IUPAC name of (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile (CID 12526713) is (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile is CC/C(C)=C(\C#N)N(CC)C(C)(C)C.
What is the InChIKey of (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile?
The InChIKey is QEHLCWSPKJZHGA-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H22N2/c1-7-10(3)11(9-13)14(8-2)12(4,5)6/h7-8H2,1-6H3/b11-10+.
What are the key properties of (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile?
(E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile has a molecular weight of 194.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[tert-butyl(ethyl)amino]-3-methylpent-2-enenitrile is sourced from PubChem (CID 12526713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).