N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine

C25H28N2O2 — CID 4588107

IUPACN-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C25H28N2O2/c1-16-7-22(25-12-19-8-20(13-25)10-21(9-19)14-25)11-24(17(16)2)26-15-18-3-5-23(6-4-18)27(28)29/h3-7,11,15,19-21H,8-10,12-14H2,1-2H3/b26-15+
InChIKeyZYNFRNFSLCRLFA-CVKSISIWSA-N
MW388.51 g/mol
LogP6.43
Rot. Bonds4

About N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine

N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 4588107) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine
PubChem CID4588107
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C25H28N2O2/c1-16-7-22(25-12-19-8-20(13-25)10-21(9-19)14-25)11-24(17(16)2)26-15-18-3-5-23(6-4-18)27(28)29/h3-7,11,15,19-21H,8-10,12-14H2,1-2H3/b26-15+
InChIKeyZYNFRNFSLCRLFA-CVKSISIWSA-N
XLogP6.43
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine (CID 4588107) is N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine is Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is ZYNFRNFSLCRLFA-CVKSISIWSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16-7-22(25-12-19-8-20(13-25)10-21(9-19)14-25)11-24(17(16)2)26-15-18-3-5-23(6-4-18)27(28)29/h3-7,11,15,19-21H,8-10,12-14H2,1-2H3/b26-15+.
What are the key properties of N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine?
N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 388.51 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-2,3-dimethylphenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 4588107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).