N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine

C24H26N2O2 — CID 5034957

IUPACN-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O2/c1-16-8-21(24-12-18-9-19(13-24)11-20(10-18)14-24)4-7-23(16)25-15-17-2-5-22(6-3-17)26(27)28/h2-8,15,18-20H,9-14H2,1H3/b25-15+
InChIKeyBTAAIPBNCSCKBZ-MFKUBSTISA-N
MW374.48 g/mol
LogP6.12
Rot. Bonds4

About N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine

N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 5034957) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine
PubChem CID5034957
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC NameN-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O2/c1-16-8-21(24-12-18-9-19(13-24)11-20(10-18)14-24)4-7-23(16)25-15-17-2-5-22(6-3-17)26(27)28/h2-8,15,18-20H,9-14H2,1H3/b25-15+
InChIKeyBTAAIPBNCSCKBZ-MFKUBSTISA-N
XLogP6.12
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.12
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'}

Analyze N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine (CID 5034957) is N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is BTAAIPBNCSCKBZ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H26N2O2/c1-16-8-21(24-12-18-9-19(13-24)11-20(10-18)14-24)4-7-23(16)25-15-17-2-5-22(6-3-17)26(27)28/h2-8,15,18-20H,9-14H2,1H3/b25-15+.
What are the key properties of N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine?
N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 374.48 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-methylphenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 5034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).