[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium

C12H23N2O+ — CID 123832700

IUPAC[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium
SMILESC=CC(C)(/C=[N+](\C)C=CC)C(NC)OC
InChIInChI=1S/C12H23N2O/c1-7-9-14(5)10-12(3,8-2)11(13-4)15-6/h7-11,13H,2H2,1,3-6H3/q+1/b9-7?,14-10+
InChIKeyQKDGTTFBBPIAPH-HHRBRGTASA-N
MW211.33 g/mol
LogP1.62
Rot. Bonds6

About [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium

[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium (PubChem CID 123832700) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium.

Molecular Properties

Compound Name[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium
PubChem CID123832700
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC Name[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium
SMILESC=CC(C)(/C=[N+](\C)C=CC)C(NC)OC
InChIInChI=1S/C12H23N2O/c1-7-9-14(5)10-12(3,8-2)11(13-4)15-6/h7-11,13H,2H2,1,3-6H3/q+1/b9-7?,14-10+
InChIKeyQKDGTTFBBPIAPH-HHRBRGTASA-N
XLogP1.62
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-3-tert-butyl-6-methoxy-3-methylocta-1,4,6-triene
CID 145179802
(E)-3-ethenyl-3-methylhex-4-en-2-ol
CID 130122551
4-methoxy-N,5-dimethylhex-1-en-3-amine
CID 116719913
3,3-dimethylbut-1-ene;2,2-dimethylpropane
CID 162278792
(2R)-2,3,3-trimethylpent-4-enenitrile
CID 163689292
buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)
CID 143201186
2,2-dimethylbut-3-enylidene(dimethyl)azanium
CID 177028140
(Z)-2,2-dimethylpent-3-enenitrile
CID 154451145
3-tert-butylperoxy-3-methylbut-1-ene
CID 11829716
3-methoxy-N,2,2-trimethyloct-7-en-4-amine
CID 116724554
4-(2-methylbut-3-en-2-yloxy)butanenitrile
CID 174641186
methyl 2-(2,2-dimethylpropyl)-2-propan-2-ylpent-3-enoate
CID 139381646

Frequently Asked Questions

What is the IUPAC name of [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium?
The IUPAC name of [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium (CID 123832700) is [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium.
What is the SMILES notation for [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium?
The canonical SMILES for [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium is C=CC(C)(/C=[N+](\C)C=CC)C(NC)OC.
What is the InChIKey of [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium?
The InChIKey is QKDGTTFBBPIAPH-HHRBRGTASA-N. The full InChI is InChI=1S/C12H23N2O/c1-7-9-14(5)10-12(3,8-2)11(13-4)15-6/h7-11,13H,2H2,1,3-6H3/q+1/b9-7?,14-10+.
What are the key properties of [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium?
[2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium has a molecular weight of 211.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methoxy(methylamino)methyl]-2-methylbut-3-enylidene]-methyl-prop-1-enylazanium is sourced from PubChem (CID 123832700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).