dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate

C14H20N2O4 — CID 117097341

IUPACdimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCCCCN)cc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O4/c1-19-13(17)10-7-11(14(18)20-2)9-12(8-10)16-6-4-3-5-15/h7-9,16H,3-6,15H2,1-2H3
InChIKeyKQMMEOQKGWKSOK-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.41
Rot. Bonds7

About dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate

dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate (PubChem CID 117097341) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
PubChem CID117097341
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namedimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCCCCN)cc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O4/c1-19-13(17)10-7-11(14(18)20-2)9-12(8-10)16-6-4-3-5-15/h7-9,16H,3-6,15H2,1-2H3
InChIKeyKQMMEOQKGWKSOK-UHFFFAOYSA-N
XLogP1.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
CID 169223575
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate
CID 71423129
methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
CID 59004835
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
4-(4-aminobutylamino)benzamide
CID 117097342
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate (CID 117097341) is dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NCCCCN)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate?
The InChIKey is KQMMEOQKGWKSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-13(17)10-7-11(14(18)20-2)9-12(8-10)16-6-4-3-5-15/h7-9,16H,3-6,15H2,1-2H3.
What are the key properties of dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 117097341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).