N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine

C22H26N2 — CID 50853343

IUPACN-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine
SMILESCn1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C22H26N2/c1-24-7-6-16(15-24)14-23-21-4-2-20(3-5-21)22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,14-15,17-19H,8-13H2,1H3/b23-14+
InChIKeyZFEVUPXJEDVEFF-OEAKJJBVSA-N
MW318.46 g/mol
LogP5.24
Rot. Bonds3

About N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine

N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine (PubChem CID 50853343) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine
PubChem CID50853343
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine
SMILESCn1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C22H26N2/c1-24-7-6-16(15-24)14-23-21-4-2-20(3-5-21)22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,14-15,17-19H,8-13H2,1H3/b23-14+
InChIKeyZFEVUPXJEDVEFF-OEAKJJBVSA-N
XLogP5.24
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.24
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-methylpyrrol-3-yl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine (CID 50853343) is N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine is Cn1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine?
The InChIKey is ZFEVUPXJEDVEFF-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N2/c1-24-7-6-16(15-24)14-23-21-4-2-20(3-5-21)22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,14-15,17-19H,8-13H2,1H3/b23-14+.
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine?
N-[4-(1-adamantyl)phenyl]-1-(1-methylpyrrol-3-yl)methanimine has a molecular weight of 318.46 g/mol, XLogP of 5.24, 3 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-methylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50853343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).