2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine

C22H28N4 — CID 141391645

IUPAC2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(C23CC4CC(C2)CC(c2cc(N)ccc2N)(C4)C3)c1
InChIInChI=1S/C22H28N4/c23-15-1-3-19(25)17(6-15)21-8-13-5-14(9-21)11-22(10-13,12-21)18-7-16(24)2-4-20(18)26/h1-4,6-7,13-14H,5,8-12,23-26H2
InChIKeyCXUKREUVNYORNF-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.81
Rot. Bonds2

About 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine

2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine (PubChem CID 141391645) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine
PubChem CID141391645
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(C23CC4CC(C2)CC(c2cc(N)ccc2N)(C4)C3)c1
InChIInChI=1S/C22H28N4/c23-15-1-3-19(25)17(6-15)21-8-13-5-14(9-21)11-22(10-13,12-21)18-7-16(24)2-4-20(18)26/h1-4,6-7,13-14H,5,8-12,23-26H2
InChIKeyCXUKREUVNYORNF-UHFFFAOYSA-N
XLogP3.81
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine?
The IUPAC name of 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine (CID 141391645) is 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine is Nc1ccc(N)c(C23CC4CC(C2)CC(c2cc(N)ccc2N)(C4)C3)c1.
What is the InChIKey of 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine?
The InChIKey is CXUKREUVNYORNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c23-15-1-3-19(25)17(6-15)21-8-13-5-14(9-21)11-22(10-13,12-21)18-7-16(24)2-4-20(18)26/h1-4,6-7,13-14H,5,8-12,23-26H2.
What are the key properties of 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine?
2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine has a molecular weight of 348.49 g/mol, XLogP of 3.81, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine is sourced from PubChem (CID 141391645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).