N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine

C25H28N2O2 — CID 7090705

IUPACN-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C/N=C/c5ccc([N+](=O)[O-])cc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H28N2O2/c1-18-2-6-22(7-3-18)25-13-20-10-21(14-25)12-24(11-20,16-25)17-26-15-19-4-8-23(9-5-19)27(28)29/h2-9,15,20-21H,10-14,16-17H2,1H3/b26-15+/t20-,21+,24?,25?
InChIKeyIQPOULBKFWKOFY-WFWWJLPOSA-N
MW388.51 g/mol
LogP5.86
Rot. Bonds5

About N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine

N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine (PubChem CID 7090705) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine
PubChem CID7090705
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C/N=C/c5ccc([N+](=O)[O-])cc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H28N2O2/c1-18-2-6-22(7-3-18)25-13-20-10-21(14-25)12-24(11-20,16-25)17-26-15-19-4-8-23(9-5-19)27(28)29/h2-9,15,20-21H,10-14,16-17H2,1H3/b26-15+/t20-,21+,24?,25?
InChIKeyIQPOULBKFWKOFY-WFWWJLPOSA-N
XLogP5.86
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.86
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-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine (CID 7090705) is N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C/N=C/c5ccc([N+](=O)[O-])cc5)(C4)C2)C3)cc1.
What is the InChIKey of N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is IQPOULBKFWKOFY-WFWWJLPOSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18-2-6-22(7-3-18)25-13-20-10-21(14-25)12-24(11-20,16-25)17-26-15-19-4-8-23(9-5-19)27(28)29/h2-9,15,20-21H,10-14,16-17H2,1H3/b26-15+/t20-,21+,24?,25?.
What are the key properties of N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine?
N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 388.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 7090705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).