4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine

C22H26N2 — CID 4764062

IUPAC4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C22H26N2/c23-19-3-7-21(8-4-19)24-20-5-1-18(2-6-20)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-8,15-17,24H,9-14,23H2
InChIKeyWRXIYZZBYUSLJG-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.48
Rot. Bonds3

About 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine

4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine (PubChem CID 4764062) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
PubChem CID4764062
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C22H26N2/c23-19-3-7-21(8-4-19)24-20-5-1-18(2-6-20)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-8,15-17,24H,9-14,23H2
InChIKeyWRXIYZZBYUSLJG-UHFFFAOYSA-N
XLogP5.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine (CID 4764062) is 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine is Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine?
The InChIKey is WRXIYZZBYUSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c23-19-3-7-21(8-4-19)24-20-5-1-18(2-6-20)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-8,15-17,24H,9-14,23H2.
What are the key properties of 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine?
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine has a molecular weight of 318.46 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 4764062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).