4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine

C24H30N2 — CID 155134523

IUPAC4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
SMILESCC12CC3CC(C)(C1)CC(c1ccc(Nc4ccc(N)cc4)cc1)(C3)C2
InChIInChI=1S/C24H30N2/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)18-3-7-20(8-4-18)26-21-9-5-19(25)6-10-21/h3-10,17,26H,11-16,25H2,1-2H3
InChIKeyXJTAJOHYCRYCOI-UHFFFAOYSA-N
MW346.52 g/mol
LogP6.26
Rot. Bonds3

About 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine

4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine (PubChem CID 155134523) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
PubChem CID155134523
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
SMILESCC12CC3CC(C)(C1)CC(c1ccc(Nc4ccc(N)cc4)cc1)(C3)C2
InChIInChI=1S/C24H30N2/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)18-3-7-20(8-4-18)26-21-9-5-19(25)6-10-21/h3-10,17,26H,11-16,25H2,1-2H3
InChIKeyXJTAJOHYCRYCOI-UHFFFAOYSA-N
XLogP6.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 56.26
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-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine (CID 155134523) is 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine is CC12CC3CC(C)(C1)CC(c1ccc(Nc4ccc(N)cc4)cc1)(C3)C2.
What is the InChIKey of 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine?
The InChIKey is XJTAJOHYCRYCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)18-3-7-20(8-4-18)26-21-9-5-19(25)6-10-21/h3-10,17,26H,11-16,25H2,1-2H3.
What are the key properties of 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine?
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine has a molecular weight of 346.52 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 155134523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).