methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate

C12H18N2O4 — CID 150401699

IUPACmethyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(N)c1CC(OC)OC
InChIInChI=1S/C12H18N2O4/c1-16-10(17-2)6-8-7(12(15)18-3)4-5-9(13)11(8)14/h4-5,10H,6,13-14H2,1-3H3
InChIKeyHDXFGEMEQDLHNO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.80
Rot. Bonds5

About methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate

methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate (PubChem CID 150401699) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate
PubChem CID150401699
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(N)c1CC(OC)OC
InChIInChI=1S/C12H18N2O4/c1-16-10(17-2)6-8-7(12(15)18-3)4-5-9(13)11(8)14/h4-5,10H,6,13-14H2,1-3H3
InChIKeyHDXFGEMEQDLHNO-UHFFFAOYSA-N
XLogP0.80
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
CID 174584414
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate?
The IUPAC name of methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate (CID 150401699) is methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate.
What is the SMILES notation for methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate?
The canonical SMILES for methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate is COC(=O)c1ccc(N)c(N)c1CC(OC)OC.
What is the InChIKey of methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate?
The InChIKey is HDXFGEMEQDLHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-16-10(17-2)6-8-7(12(15)18-3)4-5-9(13)11(8)14/h4-5,10H,6,13-14H2,1-3H3.
What are the key properties of methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate?
methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate has a molecular weight of 254.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate is sourced from PubChem (CID 150401699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).