(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium

C12H18NO2+ — CID 2197774

IUPAC(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)12(8-10)15-3/h4-6,8,13H,1,7,9H2,2-3H3/p+1
InChIKeyPIZMGCOGYWPRMH-UHFFFAOYSA-O
MW208.28 g/mol
LogP0.95
Rot. Bonds6

About (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium

(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium (PubChem CID 2197774) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
PubChem CID2197774
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)12(8-10)15-3/h4-6,8,13H,1,7,9H2,2-3H3/p+1
InChIKeyPIZMGCOGYWPRMH-UHFFFAOYSA-O
XLogP0.95
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium
CID 7378086
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
4-(ethenoxymethyl)-1,2-dimethoxybenzene
CID 86205120
(3,4-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]azanium
CID 7452788
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[5-[(E)-4-(3,4-dimethoxyphenyl)but-2-enyl]-2-methoxyphenyl]-methylideneoxidanium
CID 58000822
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium (CID 2197774) is (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium is C=CC[NH2+]Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium?
The InChIKey is PIZMGCOGYWPRMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)12(8-10)15-3/h4-6,8,13H,1,7,9H2,2-3H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium?
(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium has a molecular weight of 208.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-prop-2-enylazanium is sourced from PubChem (CID 2197774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).