ethyl 3-(3,4-diaminophenyl)benzoate

C15H16N2O2 — CID 154094188

IUPACethyl 3-(3,4-diaminophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(N)c(N)c2)c1
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)12-5-3-4-10(8-12)11-6-7-13(16)14(17)9-11/h3-9H,2,16-17H2,1H3
InChIKeyQEVIVOMOLLAZAZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.69
Rot. Bonds3

About ethyl 3-(3,4-diaminophenyl)benzoate

ethyl 3-(3,4-diaminophenyl)benzoate (PubChem CID 154094188) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-(3,4-diaminophenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3,4-diaminophenyl)benzoate
PubChem CID154094188
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-(3,4-diaminophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(N)c(N)c2)c1
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)12-5-3-4-10(8-12)11-6-7-13(16)14(17)9-11/h3-9H,2,16-17H2,1H3
InChIKeyQEVIVOMOLLAZAZ-UHFFFAOYSA-N
XLogP2.69
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
diethyl benzene-1,3-dicarboxylate
CID 12491
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(6-oxo-1H-pyridin-3-yl)benzoate
CID 122358497
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
4-(3,4-diaminophenyl)benzene-1,2-diamine;ethoxycarbonyl ethyl carbonate;tetrahydrochloride
CID 159599607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-diaminophenyl)benzoate?
The IUPAC name of ethyl 3-(3,4-diaminophenyl)benzoate (CID 154094188) is ethyl 3-(3,4-diaminophenyl)benzoate.
What is the SMILES notation for ethyl 3-(3,4-diaminophenyl)benzoate?
The canonical SMILES for ethyl 3-(3,4-diaminophenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(N)c(N)c2)c1.
What is the InChIKey of ethyl 3-(3,4-diaminophenyl)benzoate?
The InChIKey is QEVIVOMOLLAZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-19-15(18)12-5-3-4-10(8-12)11-6-7-13(16)14(17)9-11/h3-9H,2,16-17H2,1H3.
What are the key properties of ethyl 3-(3,4-diaminophenyl)benzoate?
ethyl 3-(3,4-diaminophenyl)benzoate has a molecular weight of 256.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-diaminophenyl)benzoate is sourced from PubChem (CID 154094188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).