1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide

C18H29BrN2O4 — CID 24841851

IUPAC1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
SMILESBr.CCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C18H28N2O4.BrH/c1-4-7-12-23-17(21)14-9-8-10-15(19)16(14)18(22)24-13-11-20(5-2)6-3;/h8-10H,4-7,11-13,19H2,1-3H3;1H
InChIKeyILMFGQXFVLLZDM-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.30
Rot. Bonds10

About 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide

1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide (PubChem CID 24841851) has the molecular formula C18H29BrN2O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide.

Molecular Properties

Compound Name1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
PubChem CID24841851
Molecular FormulaC18H29BrN2O4
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
SMILESBr.CCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C18H28N2O4.BrH/c1-4-7-12-23-17(21)14-9-8-10-15(19)16(14)18(22)24-13-11-20(5-2)6-3;/h8-10H,4-7,11-13,19H2,1-3H3;1H
InChIKeyILMFGQXFVLLZDM-UHFFFAOYSA-N
XLogP3.30
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The IUPAC name of 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide (CID 24841851) is 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide.
What is the SMILES notation for 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The canonical SMILES for 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide is Br.CCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC.
What is the InChIKey of 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The InChIKey is ILMFGQXFVLLZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.BrH/c1-4-7-12-23-17(21)14-9-8-10-15(19)16(14)18(22)24-13-11-20(5-2)6-3;/h8-10H,4-7,11-13,19H2,1-3H3;1H.
What are the key properties of 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide has a molecular weight of 417.34 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide is sourced from PubChem (CID 24841851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).