N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene

C16H25NO — CID 142206770

IUPACN-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene
SMILESC/C=C(\C)COC.C=CN=C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12O.C3H5N/c1-7-5-3-2-4-6-7;1-4-6(2)5-7-3;1-3-4-2/h2-6H,1H3;4H,5H2,1-3H3;3H,1-2H2/b;6-4+;
InChIKeyYUDLHHUYLXUKLN-HWWUXOKASA-N
MW247.38 g/mol
LogP4.42
Rot. Bonds3

About N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene

N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene (PubChem CID 142206770) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene.

Molecular Properties

Compound NameN-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene
PubChem CID142206770
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene
SMILESC/C=C(\C)COC.C=CN=C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H12O.C3H5N/c1-7-5-3-2-4-6-7;1-4-6(2)5-7-3;1-3-4-2/h2-6H,1H3;4H,5H2,1-3H3;3H,1-2H2/b;6-4+;
InChIKeyYUDLHHUYLXUKLN-HWWUXOKASA-N
XLogP4.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene?
The IUPAC name of N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene (CID 142206770) is N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene.
What is the SMILES notation for N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene?
The canonical SMILES for N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene is C/C=C(\C)COC.C=CN=C.Cc1ccccc1.
What is the InChIKey of N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene?
The InChIKey is YUDLHHUYLXUKLN-HWWUXOKASA-N. The full InChI is InChI=1S/C7H8.C6H12O.C3H5N/c1-7-5-3-2-4-6-7;1-4-6(2)5-7-3;1-3-4-2/h2-6H,1H3;4H,5H2,1-3H3;3H,1-2H2/b;6-4+;.
What are the key properties of N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene?
N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene has a molecular weight of 247.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylmethanimine;(E)-1-methoxy-2-methylbut-2-ene;toluene is sourced from PubChem (CID 142206770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).