but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide

C12H26N2 — CID 178172453

IUPACbut-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide
SMILESC=CCC.[H]/N=C(\C)N(C)CC(C)CC
InChIInChI=1S/C8H18N2.C4H8/c1-5-7(2)6-10(4)8(3)9;1-3-4-2/h7,9H,5-6H2,1-4H3;3H,1,4H2,2H3/b9-8+;
InChIKeyYPYDEIXHXHQYKO-HRNDJLQDSA-N
MW198.35 g/mol
LogP3.54
Rot. Bonds4

About but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide

but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide (PubChem CID 178172453) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide.

Molecular Properties

Compound Namebut-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide
PubChem CID178172453
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Namebut-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide
SMILESC=CCC.[H]/N=C(\C)N(C)CC(C)CC
InChIInChI=1S/C8H18N2.C4H8/c1-5-7(2)6-10(4)8(3)9;1-3-4-2/h7,9H,5-6H2,1-4H3;3H,1,4H2,2H3/b9-8+;
InChIKeyYPYDEIXHXHQYKO-HRNDJLQDSA-N
XLogP3.54
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide?
The IUPAC name of but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide (CID 178172453) is but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide.
What is the SMILES notation for but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide?
The canonical SMILES for but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide is C=CCC.[H]/N=C(\C)N(C)CC(C)CC.
What is the InChIKey of but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide?
The InChIKey is YPYDEIXHXHQYKO-HRNDJLQDSA-N. The full InChI is InChI=1S/C8H18N2.C4H8/c1-5-7(2)6-10(4)8(3)9;1-3-4-2/h7,9H,5-6H2,1-4H3;3H,1,4H2,2H3/b9-8+;.
What are the key properties of but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide?
but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide has a molecular weight of 198.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;N-methyl-N-(2-methylbutyl)ethanimidamide is sourced from PubChem (CID 178172453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).