4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde

C20H16N2O2 — CID 155775839

IUPAC4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde
SMILESNc1c(-c2ccc(C=O)cc2)ccc(-c2ccc(C=O)cc2)c1N
InChIInChI=1S/C20H16N2O2/c21-19-17(15-5-1-13(11-23)2-6-15)9-10-18(20(19)22)16-7-3-14(12-24)4-8-16/h1-12H,21-22H2
InChIKeyRUICLMYCDNGTHB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.81
Rot. Bonds4

About 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde

4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde (PubChem CID 155775839) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde
PubChem CID155775839
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde
SMILESNc1c(-c2ccc(C=O)cc2)ccc(-c2ccc(C=O)cc2)c1N
InChIInChI=1S/C20H16N2O2/c21-19-17(15-5-1-13(11-23)2-6-15)9-10-18(20(19)22)16-7-3-14(12-24)4-8-16/h1-12H,21-22H2
InChIKeyRUICLMYCDNGTHB-UHFFFAOYSA-N
XLogP3.81
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)benzaldehyde
CID 1393544
4-[2-amino-3-(2-hydroxyethyl)phenyl]benzaldehyde
CID 154175509
4-[4,9,10-tris(4-formylphenyl)perylen-3-yl]benzaldehyde
CID 170691767
4-aminobenzaldehyde
CID 174906134
4-(2-amino-4-methoxyphenyl)benzaldehyde
CID 82039256
4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
CID 154730441
4-[2,4-dibromo-5-(4-formylphenyl)phenyl]benzaldehyde
CID 89059488
4-aminobenzaldehyde;ethene
CID 22154861
benzene;terephthalaldehyde
CID 163498156
4-(2-fluoro-4-hydroxyphenyl)benzaldehyde
CID 52983987
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde?
The IUPAC name of 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde (CID 155775839) is 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde?
The canonical SMILES for 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde is Nc1c(-c2ccc(C=O)cc2)ccc(-c2ccc(C=O)cc2)c1N.
What is the InChIKey of 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde?
The InChIKey is RUICLMYCDNGTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-19-17(15-5-1-13(11-23)2-6-15)9-10-18(20(19)22)16-7-3-14(12-24)4-8-16/h1-12H,21-22H2.
What are the key properties of 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde?
4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde has a molecular weight of 316.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde is sourced from PubChem (CID 155775839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).