1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate

C14H19NO4 — CID 67753208

IUPAC1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CCN)c(C)c1C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-19-13(16)11-6-5-10(7-8-15)9(2)12(11)14(17)18-3/h5-6H,4,7-8,15H2,1-3H3
InChIKeyZIARTLNVPPDQBP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.46
Rot. Bonds5

About 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate

1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate (PubChem CID 67753208) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate
PubChem CID67753208
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CCN)c(C)c1C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-19-13(16)11-6-5-10(7-8-15)9(2)12(11)14(17)18-3/h5-6H,4,7-8,15H2,1-3H3
InChIKeyZIARTLNVPPDQBP-UHFFFAOYSA-N
XLogP1.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
methyl 4-(2-aminoethyl)-7-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 71200688
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
CID 69119210
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate (CID 67753208) is 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1ccc(CCN)c(C)c1C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate?
The InChIKey is ZIARTLNVPPDQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-13(16)11-6-5-10(7-8-15)9(2)12(11)14(17)18-3/h5-6H,4,7-8,15H2,1-3H3.
What are the key properties of 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 67753208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).