(3-amino-2,4,6-trimethoxyphenyl)methyl acetate

C12H17NO5 — CID 134894740

IUPAC(3-amino-2,4,6-trimethoxyphenyl)methyl acetate
SMILESCOc1cc(OC)c(COC(C)=O)c(OC)c1N
InChIInChI=1S/C12H17NO5/c1-7(14)18-6-8-9(15-2)5-10(16-3)11(13)12(8)17-4/h5H,6,13H2,1-4H3
InChIKeyRAABJMYNPOJQLU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.36
Rot. Bonds5

About (3-amino-2,4,6-trimethoxyphenyl)methyl acetate

(3-amino-2,4,6-trimethoxyphenyl)methyl acetate (PubChem CID 134894740) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3-amino-2,4,6-trimethoxyphenyl)methyl acetate.

Molecular Properties

Compound Name(3-amino-2,4,6-trimethoxyphenyl)methyl acetate
PubChem CID134894740
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3-amino-2,4,6-trimethoxyphenyl)methyl acetate
SMILESCOc1cc(OC)c(COC(C)=O)c(OC)c1N
InChIInChI=1S/C12H17NO5/c1-7(14)18-6-8-9(15-2)5-10(16-3)11(13)12(8)17-4/h5H,6,13H2,1-4H3
InChIKeyRAABJMYNPOJQLU-UHFFFAOYSA-N
XLogP1.36
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-6-methoxyphenyl)methyl acetate
CID 162054633
[2-(2,6-dimethoxybenzoyl)-3-hydroxy-6-methoxy-5-methylphenyl]methyl acetate
CID 122177551
anthracen-9-ylmethyl acetate
CID 27876
3,4,6-trimethoxybenzene-1,2-diamine
CID 14975826
2,3,5,6-tetramethoxyaniline
CID 19093015
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
[3-(2,3-diphenylphenyl)-2,6-dimethoxyphenyl]methyl acetate
CID 174564849
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
(2,6-dibromo-4-fluorophenyl)methyl acetate
CID 67016593
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate
CID 53472981
[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4,6-trimethoxyphenyl)methyl acetate?
The IUPAC name of (3-amino-2,4,6-trimethoxyphenyl)methyl acetate (CID 134894740) is (3-amino-2,4,6-trimethoxyphenyl)methyl acetate.
What is the SMILES notation for (3-amino-2,4,6-trimethoxyphenyl)methyl acetate?
The canonical SMILES for (3-amino-2,4,6-trimethoxyphenyl)methyl acetate is COc1cc(OC)c(COC(C)=O)c(OC)c1N.
What is the InChIKey of (3-amino-2,4,6-trimethoxyphenyl)methyl acetate?
The InChIKey is RAABJMYNPOJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(14)18-6-8-9(15-2)5-10(16-3)11(13)12(8)17-4/h5H,6,13H2,1-4H3.
What are the key properties of (3-amino-2,4,6-trimethoxyphenyl)methyl acetate?
(3-amino-2,4,6-trimethoxyphenyl)methyl acetate has a molecular weight of 255.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,4,6-trimethoxyphenyl)methyl acetate is sourced from PubChem (CID 134894740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).