2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate

C14H19NO4 — CID 39364529

IUPAC2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate
SMILESC=CC[NH+](CC(=O)[O-])Cc1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO4/c1-4-7-15(10-14(16)17)9-11-5-6-12(18-2)8-13(11)19-3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17)
InChIKeyIFQQKUNDIOXTJL-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.98
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate

2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate (PubChem CID 39364529) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate
PubChem CID39364529
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate
SMILESC=CC[NH+](CC(=O)[O-])Cc1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO4/c1-4-7-15(10-14(16)17)9-11-5-6-12(18-2)8-13(11)19-3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17)
InChIKeyIFQQKUNDIOXTJL-UHFFFAOYSA-N
XLogP-0.98
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
CID 175249444
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate (CID 39364529) is 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate is C=CC[NH+](CC(=O)[O-])Cc1ccc(OC)cc1OC.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate?
The InChIKey is IFQQKUNDIOXTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-7-15(10-14(16)17)9-11-5-6-12(18-2)8-13(11)19-3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate?
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate has a molecular weight of 265.31 g/mol, XLogP of -0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylazaniumyl]acetate is sourced from PubChem (CID 39364529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).