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'}

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Related Compounds

3-(4-aminophenyl)adamantan-1-ol
CID 2834348
4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine
CID 141391582
4-(1-adamantyl)-2-fluoroaniline
CID 28940918
2-(1-adamantyl)-1H-indol-5-amine
CID 174779218
3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol
CID 67507271
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
1-adamantyl 2,5-diaminobenzoate
CID 141391560
3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid
CID 162393376
2-(1-adamantyl)-6-aminophenol
CID 141137545
4-(1-adamantyl)-2-aminophenol
CID 66922251
1-(4-aminophenyl)tricyclo[3.3.1.03,7]nonan-3-amine
CID 67017816
3-[4-(1-adamantyl)phenyl]-4-phenylaniline
CID 175848459

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).