N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane

C10H19NO — CID 143608728

IUPACN-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane
SMILESC=C/C(C)=C(\N=C)OC.CCC
InChIInChI=1S/C7H11NO.C3H8/c1-5-6(2)7(8-3)9-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b7-6+;
InChIKeyXZLYJWUNINJWQB-UHDJGPCESA-N
MW169.27 g/mol
LogP3.17
Rot. Bonds3

About N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane

N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane (PubChem CID 143608728) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane.

Molecular Properties

Compound NameN-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane
PubChem CID143608728
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC NameN-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane
SMILESC=C/C(C)=C(\N=C)OC.CCC
InChIInChI=1S/C7H11NO.C3H8/c1-5-6(2)7(8-3)9-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b7-6+;
InChIKeyXZLYJWUNINJWQB-UHDJGPCESA-N
XLogP3.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 53.17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethylpenta-1,3-diene
CID 6713443
1,1-dimethoxy-2-methylbuta-1,3-diene
CID 11116083
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
bis(methyl prop-2-enoate);propane
CID 160610529
(Z)-3-methoxy-3-(methylideneamino)-2-(methyliminomethyl)prop-2-en-1-ol
CID 138726910
O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine
CID 90452772
1,1-diethoxy-2-methylbuta-1,3-diene
CID 19609192
N-[(2Z)-penta-2,4-dien-2-yl]methanimine;propane
CID 171626628
N-[(2Z,4E)-5-methoxy-4-methylhexa-2,4-dien-2-yl]methanimine
CID 166874510
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
(2Z,4E)-5-methoxy-2-(methylideneamino)hexa-2,4-dienenitrile
CID 146259619

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane?
The IUPAC name of N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane (CID 143608728) is N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane.
What is the SMILES notation for N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane?
The canonical SMILES for N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane is C=C/C(C)=C(\N=C)OC.CCC.
What is the InChIKey of N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane?
The InChIKey is XZLYJWUNINJWQB-UHDJGPCESA-N. The full InChI is InChI=1S/C7H11NO.C3H8/c1-5-6(2)7(8-3)9-4;1-3-2/h5H,1,3H2,2,4H3;3H2,1-2H3/b7-6+;.
What are the key properties of N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane?
N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane has a molecular weight of 169.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane is sourced from PubChem (CID 143608728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).