dimethyl 5-(propylamino)benzene-1,3-dicarboxylate

C13H17NO4 — CID 63091629

IUPACdimethyl 5-(propylamino)benzene-1,3-dicarboxylate
SMILESCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C13H17NO4/c1-4-5-14-11-7-9(12(15)17-2)6-10(8-11)13(16)18-3/h6-8,14H,4-5H2,1-3H3
InChIKeyOIOZBYAESYAOJL-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.08
Rot. Bonds5

About dimethyl 5-(propylamino)benzene-1,3-dicarboxylate

dimethyl 5-(propylamino)benzene-1,3-dicarboxylate (PubChem CID 63091629) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is dimethyl 5-(propylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(propylamino)benzene-1,3-dicarboxylate
PubChem CID63091629
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namedimethyl 5-(propylamino)benzene-1,3-dicarboxylate
SMILESCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C13H17NO4/c1-4-5-14-11-7-9(12(15)17-2)6-10(8-11)13(16)18-3/h6-8,14H,4-5H2,1-3H3
InChIKeyOIOZBYAESYAOJL-UHFFFAOYSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
methyl 3,4-dihydroxy-5-(propylamino)benzoate
CID 141277763
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
CID 174501867
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
CID 2888853

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(propylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(propylamino)benzene-1,3-dicarboxylate (CID 63091629) is dimethyl 5-(propylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(propylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(propylamino)benzene-1,3-dicarboxylate is CCCNc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(propylamino)benzene-1,3-dicarboxylate?
The InChIKey is OIOZBYAESYAOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-5-14-11-7-9(12(15)17-2)6-10(8-11)13(16)18-3/h6-8,14H,4-5H2,1-3H3.
What are the key properties of dimethyl 5-(propylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(propylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 63091629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).