4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine

C17H24N2O — CID 141391582

IUPAC4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine
SMILESCC12CC3CC(C1)CC(Oc1ccc(N)cc1N)(C3)C2
InChIInChI=1S/C17H24N2O/c1-16-6-11-4-12(7-16)9-17(8-11,10-16)20-15-3-2-13(18)5-14(15)19/h2-3,5,11-12H,4,6-10,18-19H2,1H3
InChIKeyXHRSHYBIVBZJNA-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.59
Rot. Bonds2

About 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine

4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine (PubChem CID 141391582) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine
PubChem CID141391582
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine
SMILESCC12CC3CC(C1)CC(Oc1ccc(N)cc1N)(C3)C2
InChIInChI=1S/C17H24N2O/c1-16-6-11-4-12(7-16)9-17(8-11,10-16)20-15-3-2-13(18)5-14(15)19/h2-3,5,11-12H,4,6-10,18-19H2,1H3
InChIKeyXHRSHYBIVBZJNA-UHFFFAOYSA-N
XLogP3.59
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-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 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine?
The IUPAC name of 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine (CID 141391582) is 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine?
The canonical SMILES for 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine is CC12CC3CC(C1)CC(Oc1ccc(N)cc1N)(C3)C2.
What is the InChIKey of 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine?
The InChIKey is XHRSHYBIVBZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16-6-11-4-12(7-16)9-17(8-11,10-16)20-15-3-2-13(18)5-14(15)19/h2-3,5,11-12H,4,6-10,18-19H2,1H3.
What are the key properties of 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine?
4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine has a molecular weight of 272.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-adamantyl)oxy]benzene-1,3-diamine is sourced from PubChem (CID 141391582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).