4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C20H26N2O — CID 3526228

IUPAC4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H26N2O/c1-19(2,3)14-11-13(12-15(18(14)23)20(4,5)6)22-17-10-8-7-9-16(17)21/h7-12H,21H2,1-6H3
InChIKeyHQWFHGUUFZEMAZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.87
Rot. Bonds1

About 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 3526228) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID3526228
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H26N2O/c1-19(2,3)14-11-13(12-15(18(14)23)20(4,5)6)22-17-10-8-7-9-16(17)21/h7-12H,21H2,1-6H3
InChIKeyHQWFHGUUFZEMAZ-UHFFFAOYSA-N
XLogP4.87
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 3526228) is 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is HQWFHGUUFZEMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-19(2,3)14-11-13(12-15(18(14)23)20(4,5)6)22-17-10-8-7-9-16(17)21/h7-12H,21H2,1-6H3.
What are the key properties of 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 310.44 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3526228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).