dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate

C12H16N2O4 — CID 117097398

IUPACdimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCCN)cc(C(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-5-9(12(16)18-2)7-10(6-8)14-4-3-13/h5-7,14H,3-4,13H2,1-2H3
InChIKeyYXRPLAHSSHDRIC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.63
Rot. Bonds5

About dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate

dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate (PubChem CID 117097398) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
PubChem CID117097398
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namedimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCCN)cc(C(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-5-9(12(16)18-2)7-10(6-8)14-4-3-13/h5-7,14H,3-4,13H2,1-2H3
InChIKeyYXRPLAHSSHDRIC-UHFFFAOYSA-N
XLogP0.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate
CID 71423129

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate (CID 117097398) is dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NCCN)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate?
The InChIKey is YXRPLAHSSHDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)8-5-9(12(16)18-2)7-10(6-8)14-4-3-13/h5-7,14H,3-4,13H2,1-2H3.
What are the key properties of dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 117097398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).