N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide

C8H15N3 — CID 174329047

IUPACN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide
SMILES[H]/N=C(\C)N(C)/C(=C/N=C)CC
InChIInChI=1S/C8H15N3/c1-5-8(6-10-3)11(4)7(2)9/h6,9H,3,5H2,1-2,4H3/b8-6+,9-7+
InChIKeyOYQKQRWBWXPSHN-CDJQDVQCSA-N
MW153.23 g/mol
LogP1.87
Rot. Bonds3

About N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide

N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide (PubChem CID 174329047) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide.

Molecular Properties

Compound NameN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide
PubChem CID174329047
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC NameN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide
SMILES[H]/N=C(\C)N(C)/C(=C/N=C)CC
InChIInChI=1S/C8H15N3/c1-5-8(6-10-3)11(4)7(2)9/h6,9H,3,5H2,1-2,4H3/b8-6+,9-7+
InChIKeyOYQKQRWBWXPSHN-CDJQDVQCSA-N
XLogP1.87
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide?
The IUPAC name of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide (CID 174329047) is N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide.
What is the SMILES notation for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide?
The canonical SMILES for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide is [H]/N=C(\C)N(C)/C(=C/N=C)CC.
What is the InChIKey of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide?
The InChIKey is OYQKQRWBWXPSHN-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H15N3/c1-5-8(6-10-3)11(4)7(2)9/h6,9H,3,5H2,1-2,4H3/b8-6+,9-7+.
What are the key properties of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide?
N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide has a molecular weight of 153.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]ethanimidamide is sourced from PubChem (CID 174329047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).