4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine

C18H22N2 — CID 10220983

IUPAC4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CC(C)N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C18H22N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b19-17-,20-18+
InChIKeyLTVAIOLMQDKZTP-YAFCTCPESA-N
MW266.39 g/mol
LogP4.76
Rot. Bonds4

About 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine

4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 10220983) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine
PubChem CID10220983
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine
SMILESCC(C)CC(C)N=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C18H22N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b19-17-,20-18+
InChIKeyLTVAIOLMQDKZTP-YAFCTCPESA-N
XLogP4.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.76
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 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine (CID 10220983) is 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine is CC(C)CC(C)N=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is LTVAIOLMQDKZTP-YAFCTCPESA-N. The full InChI is InChI=1S/C18H22N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b19-17-,20-18+.
What are the key properties of 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine?
4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 266.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpentan-2-yl)-1-N-phenylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 10220983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).