1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine

C15H16N2 — CID 4552784

IUPAC1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C15H16N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12H,1-2H3/b16-14-,17-15+
InChIKeyCMLIIAXXSZLMPO-QUDUTFMFSA-N
MW224.31 g/mol
LogP3.73
Rot. Bonds2

About 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine

1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 4552784) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine
PubChem CID4552784
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C15H16N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12H,1-2H3/b16-14-,17-15+
InChIKeyCMLIIAXXSZLMPO-QUDUTFMFSA-N
XLogP3.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine (CID 4552784) is 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine is CC(C)N=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is CMLIIAXXSZLMPO-QUDUTFMFSA-N. The full InChI is InChI=1S/C15H16N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12H,1-2H3/b16-14-,17-15+.
What are the key properties of 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine?
1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 224.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-4-N-propan-2-ylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 4552784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).