dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate

C24H32N2O6 — CID 70354773

IUPACdibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(N)c(OCCOc2ccccc2N)cc1C(=O)OCCCC
InChIInChI=1S/C24H32N2O6/c1-3-5-11-31-23(27)17-15-20(26)22(16-18(17)24(28)32-12-6-4-2)30-14-13-29-21-10-8-7-9-19(21)25/h7-10,15-16H,3-6,11-14,25-26H2,1-2H3
InChIKeyGWHXNVSYGAWYOW-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.22
Rot. Bonds13

About dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate

dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate (PubChem CID 70354773) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate
PubChem CID70354773
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Namedibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cc(N)c(OCCOc2ccccc2N)cc1C(=O)OCCCC
InChIInChI=1S/C24H32N2O6/c1-3-5-11-31-23(27)17-15-20(26)22(16-18(17)24(28)32-12-6-4-2)30-14-13-29-21-10-8-7-9-19(21)25/h7-10,15-16H,3-6,11-14,25-26H2,1-2H3
InChIKeyGWHXNVSYGAWYOW-UHFFFAOYSA-N
XLogP4.22
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
pentyl 2-propoxybenzoate
CID 70564677
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dodecyl 2-aminobenzoate
CID 5095316
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
2-octoxyaniline
CID 14747235

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate (CID 70354773) is dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate is CCCCOC(=O)c1cc(N)c(OCCOc2ccccc2N)cc1C(=O)OCCCC.
What is the InChIKey of dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate?
The InChIKey is GWHXNVSYGAWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-3-5-11-31-23(27)17-15-20(26)22(16-18(17)24(28)32-12-6-4-2)30-14-13-29-21-10-8-7-9-19(21)25/h7-10,15-16H,3-6,11-14,25-26H2,1-2H3.
What are the key properties of dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate?
dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 70354773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).