1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

C16H18N2 — CID 54524223

IUPAC1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCN=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C16H18N2/c1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3/b17-14-,18-16+
InChIKeyYRZFKLFEZZLQLO-PUZBGTOPSA-N
MW238.33 g/mol
LogP4.13
Rot. Bonds4

About 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine

1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 54524223) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID54524223
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCCCCN=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C16H18N2/c1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3/b17-14-,18-16+
InChIKeyYRZFKLFEZZLQLO-PUZBGTOPSA-N
XLogP4.13
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine (CID 54524223) is 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is CCCCN=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is YRZFKLFEZZLQLO-PUZBGTOPSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3/b17-14-,18-16+.
What are the key properties of 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine?
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 238.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 54524223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).