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

C18H29BrN2O4 — CID 24841871

IUPAC2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
SMILESBr.CCN(CC)CCOC(=O)c1c(N)cccc1C(=O)OCC(C)C
InChIInChI=1S/C18H28N2O4.BrH/c1-5-20(6-2)10-11-23-18(22)16-14(8-7-9-15(16)19)17(21)24-12-13(3)4;/h7-9,13H,5-6,10-12,19H2,1-4H3;1H
InChIKeyYEJJKTCTAWVWLK-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.16
Rot. Bonds9

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

2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide (PubChem CID 24841871) has the molecular formula C18H29BrN2O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide.

Molecular Properties

Compound Name2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
PubChem CID24841871
Molecular FormulaC18H29BrN2O4
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
SMILESBr.CCN(CC)CCOC(=O)c1c(N)cccc1C(=O)OCC(C)C
InChIInChI=1S/C18H28N2O4.BrH/c1-5-20(6-2)10-11-23-18(22)16-14(8-7-9-15(16)19)17(21)24-12-13(3)4;/h7-9,13H,5-6,10-12,19H2,1-4H3;1H
InChIKeyYEJJKTCTAWVWLK-UHFFFAOYSA-N
XLogP3.16
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
CID 138733994
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide (CID 24841871) is 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide.
What is the SMILES notation for 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The canonical SMILES for 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide is Br.CCN(CC)CCOC(=O)c1c(N)cccc1C(=O)OCC(C)C.
What is the InChIKey of 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
The InChIKey is YEJJKTCTAWVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.BrH/c1-5-20(6-2)10-11-23-18(22)16-14(8-7-9-15(16)19)17(21)24-12-13(3)4;/h7-9,13H,5-6,10-12,19H2,1-4H3;1H.
What are the key properties of 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide?
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide has a molecular weight of 417.34 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide is sourced from PubChem (CID 24841871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).