bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate

C24H25N3O4 — CID 68528508

IUPACbis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate
SMILESCC(OC(=O)c1ccc(N)cc1C(=O)OC(C)c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C24H25N3O4/c1-14(16-3-7-18(25)8-4-16)30-23(28)21-12-11-20(27)13-22(21)24(29)31-15(2)17-5-9-19(26)10-6-17/h3-15H,25-27H2,1-2H3
InChIKeyGDTPWBKFFCCZEW-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.27
Rot. Bonds6

About bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate

bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate (PubChem CID 68528508) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate
PubChem CID68528508
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namebis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate
SMILESCC(OC(=O)c1ccc(N)cc1C(=O)OC(C)c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C24H25N3O4/c1-14(16-3-7-18(25)8-4-16)30-23(28)21-12-11-20(27)13-22(21)24(29)31-15(2)17-5-9-19(26)10-6-17/h3-15H,25-27H2,1-2H3
InChIKeyGDTPWBKFFCCZEW-UHFFFAOYSA-N
XLogP4.27
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)ethyl cyclohexanecarboxylate
CID 54299285
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382559
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
1-phenylethyl 5-amino-1H-indole-2-carboxylate
CID 107363350
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-4-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382558
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
1-[4-amino-2-(2-fluoropropanoyl)phenyl]-2-fluoropropan-1-one
CID 57095758
5-amino-2-(2-methylpropylsulfanyl)benzoic acid
CID 60987987
5-amino-2-(2-methylpropylsulfanyl)benzamide
CID 61306670

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate?
The IUPAC name of bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate (CID 68528508) is bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate is CC(OC(=O)c1ccc(N)cc1C(=O)OC(C)c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate?
The InChIKey is GDTPWBKFFCCZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14(16-3-7-18(25)8-4-16)30-23(28)21-12-11-20(27)13-22(21)24(29)31-15(2)17-5-9-19(26)10-6-17/h3-15H,25-27H2,1-2H3.
What are the key properties of bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate?
bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-aminophenyl)ethyl] 4-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 68528508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).