N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine

C29H29NO — CID 4646171

IUPACN-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
SMILESC(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H29NO/c1-2-4-27(5-3-1)31-28-12-6-21(7-13-28)20-30-26-10-8-25(9-11-26)29-17-22-14-23(18-29)16-24(15-22)19-29/h1-13,20,22-24H,14-19H2/b30-20+
InChIKeyVEJVLGAJFJAYIG-TWKHWXDSSA-N
MW407.56 g/mol
LogP7.70
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine

N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine (PubChem CID 4646171) has the molecular formula C29H29NO and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
PubChem CID4646171
Molecular FormulaC29H29NO
Molecular Weight407.56 g/mol
Exact Mass407.22
IUPAC NameN-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
SMILESC(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H29NO/c1-2-4-27(5-3-1)31-28-12-6-21(7-13-28)20-30-26-10-8-25(9-11-26)29-17-22-14-23(18-29)16-24(15-22)19-29/h1-13,20,22-24H,14-19H2/b30-20+
InChIKeyVEJVLGAJFJAYIG-TWKHWXDSSA-N
XLogP7.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 57.70
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-(4-phenoxyphenyl)methanimine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine (CID 4646171) is N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine is C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine?
The InChIKey is VEJVLGAJFJAYIG-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H29NO/c1-2-4-27(5-3-1)31-28-12-6-21(7-13-28)20-30-26-10-8-25(9-11-26)29-17-22-14-23(18-29)16-24(15-22)19-29/h1-13,20,22-24H,14-19H2/b30-20+.
What are the key properties of N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine?
N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine has a molecular weight of 407.56 g/mol, XLogP of 7.70, 5 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-(4-phenoxyphenyl)methanimine is sourced from PubChem (CID 4646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).