N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine

C25H32N2 — CID 126103156

IUPACN-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
SMILESCCn1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C
InChIInChI=1S/C25H32N2/c1-4-27-17(2)9-22(18(27)3)16-26-24-7-5-23(6-8-24)25-13-19-10-20(14-25)12-21(11-19)15-25/h5-9,16,19-21H,4,10-15H2,1-3H3/b26-16+
InChIKeyKRZXFLVPWACODD-WGOQTCKBSA-N
MW360.55 g/mol
LogP6.34
Rot. Bonds4

About N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine

N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine (PubChem CID 126103156) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
PubChem CID126103156
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
SMILESCCn1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C
InChIInChI=1S/C25H32N2/c1-4-27-17(2)9-22(18(27)3)16-26-24-7-5-23(6-8-24)25-13-19-10-20(14-25)12-21(11-19)15-25/h5-9,16,19-21H,4,10-15H2,1-3H3/b26-16+
InChIKeyKRZXFLVPWACODD-WGOQTCKBSA-N
XLogP6.34
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine (CID 126103156) is N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine is CCn1c(C)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The InChIKey is KRZXFLVPWACODD-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H32N2/c1-4-27-17(2)9-22(18(27)3)16-26-24-7-5-23(6-8-24)25-13-19-10-20(14-25)12-21(11-19)15-25/h5-9,16,19-21H,4,10-15H2,1-3H3/b26-16+.
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine has a molecular weight of 360.55 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine is sourced from PubChem (CID 126103156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).