dipropyl 5-aminobenzene-1,3-dicarboxylate

C14H19NO4 — CID 71344952

IUPACdipropyl 5-aminobenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cc(N)cc(C(=O)OCCC)c1
InChIInChI=1S/C14H19NO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6,15H2,1-2H3
InChIKeyAFBUDXJBPLGUJU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.40
Rot. Bonds6

About dipropyl 5-aminobenzene-1,3-dicarboxylate

dipropyl 5-aminobenzene-1,3-dicarboxylate (PubChem CID 71344952) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is dipropyl 5-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl 5-aminobenzene-1,3-dicarboxylate
PubChem CID71344952
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namedipropyl 5-aminobenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cc(N)cc(C(=O)OCCC)c1
InChIInChI=1S/C14H19NO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6,15H2,1-2H3
InChIKeyAFBUDXJBPLGUJU-UHFFFAOYSA-N
XLogP2.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
decyl 3,5-diaminobenzoate
CID 22501528
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 3,5-ditert-butylbenzoate
CID 70182189
propyl 3,4,5-trifluorobenzoate
CID 63186256
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 3-bromo-5-methylbenzoate
CID 115999532

Frequently Asked Questions

What is the IUPAC name of dipropyl 5-aminobenzene-1,3-dicarboxylate?
The IUPAC name of dipropyl 5-aminobenzene-1,3-dicarboxylate (CID 71344952) is dipropyl 5-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for dipropyl 5-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for dipropyl 5-aminobenzene-1,3-dicarboxylate is CCCOC(=O)c1cc(N)cc(C(=O)OCCC)c1.
What is the InChIKey of dipropyl 5-aminobenzene-1,3-dicarboxylate?
The InChIKey is AFBUDXJBPLGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6,15H2,1-2H3.
What are the key properties of dipropyl 5-aminobenzene-1,3-dicarboxylate?
dipropyl 5-aminobenzene-1,3-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 5-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 71344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).