(E)-N-ethyl-3-methoxybut-2-en-1-imine

C7H13NO — CID 142117422

IUPAC(E)-N-ethyl-3-methoxybut-2-en-1-imine
SMILESCC/N=C/C=C(\C)OC
InChIInChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6H,4H2,1-3H3/b7-5+,8-6+
InChIKeyMDXGMKDOPODOLY-KQQUZDAGSA-N
MW127.19 g/mol
LogP1.63
Rot. Bonds3

About (E)-N-ethyl-3-methoxybut-2-en-1-imine

(E)-N-ethyl-3-methoxybut-2-en-1-imine (PubChem CID 142117422) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (E)-N-ethyl-3-methoxybut-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-ethyl-3-methoxybut-2-en-1-imine
PubChem CID142117422
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(E)-N-ethyl-3-methoxybut-2-en-1-imine
SMILESCC/N=C/C=C(\C)OC
InChIInChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6H,4H2,1-3H3/b7-5+,8-6+
InChIKeyMDXGMKDOPODOLY-KQQUZDAGSA-N
XLogP1.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-3-methoxybut-2-en-1-imine?
The IUPAC name of (E)-N-ethyl-3-methoxybut-2-en-1-imine (CID 142117422) is (E)-N-ethyl-3-methoxybut-2-en-1-imine.
What is the SMILES notation for (E)-N-ethyl-3-methoxybut-2-en-1-imine?
The canonical SMILES for (E)-N-ethyl-3-methoxybut-2-en-1-imine is CC/N=C/C=C(\C)OC.
What is the InChIKey of (E)-N-ethyl-3-methoxybut-2-en-1-imine?
The InChIKey is MDXGMKDOPODOLY-KQQUZDAGSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of (E)-N-ethyl-3-methoxybut-2-en-1-imine?
(E)-N-ethyl-3-methoxybut-2-en-1-imine has a molecular weight of 127.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-3-methoxybut-2-en-1-imine is sourced from PubChem (CID 142117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).