4-(1-adamantylamino)benzene-1,3-diol

C16H21NO2 — CID 127025702

IUPAC4-(1-adamantylamino)benzene-1,3-diol
SMILESOc1ccc(NC23CC4CC(CC(C4)C2)C3)c(O)c1
InChIInChI=1S/C16H21NO2/c18-13-1-2-14(15(19)6-13)17-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,17-19H,3-5,7-9H2
InChIKeyZQOJEWCIEMCHEI-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.48
Rot. Bonds2

About 4-(1-adamantylamino)benzene-1,3-diol

4-(1-adamantylamino)benzene-1,3-diol (PubChem CID 127025702) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(1-adamantylamino)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1-adamantylamino)benzene-1,3-diol
PubChem CID127025702
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(1-adamantylamino)benzene-1,3-diol
SMILESOc1ccc(NC23CC4CC(CC(C4)C2)C3)c(O)c1
InChIInChI=1S/C16H21NO2/c18-13-1-2-14(15(19)6-13)17-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,17-19H,3-5,7-9H2
InChIKeyZQOJEWCIEMCHEI-UHFFFAOYSA-N
XLogP3.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-adamantylamino)benzene-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

1-Adamantan-1-yl-3-(2-hydroxy-phenyl)-urea
CID 22932333
2-(1-adamantyl)-N-(2,6-dihydroxyphenyl)acetamide
CID 139249629
1-(1-Adamantyl)-3-(2,4-dihydroxyphenyl)urea
CID 11722456
4-Anilinobenzene-1,3-diol
CID 14121598
2-[(4-Phenylphenyl)methylamino]benzene-1,3,5-triol
CID 21321347
4-(Benzylamino)benzene-1,3-diol
CID 21321415
2-(Adamantan-2-ylidene)-n-(2,4-dihydroxyphenyl)acetamide
CID 22733386
2,2-dicyclohexyl-N-(2,4-dihydroxyphenyl)acetamide
CID 22733388
N-(2,4-dihydroxyphenyl)-3,3-diphenylpropanamide
CID 22733417
2-(Adamantan-1-yl)-n-(2,4-dihydroxy-phenyl)acetamide
CID 22733430
4-[(3-Methylphenyl)methylamino]benzene-1,3-diol
CID 69011767
3,5-dimethyladamantan-1-amine;N-(4-hydroxyphenyl)acetamide
CID 70289957

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)benzene-1,3-diol?
The IUPAC name of 4-(1-adamantylamino)benzene-1,3-diol (CID 127025702) is 4-(1-adamantylamino)benzene-1,3-diol.
What is the SMILES notation for 4-(1-adamantylamino)benzene-1,3-diol?
The canonical SMILES for 4-(1-adamantylamino)benzene-1,3-diol is Oc1ccc(NC23CC4CC(CC(C4)C2)C3)c(O)c1.
What is the InChIKey of 4-(1-adamantylamino)benzene-1,3-diol?
The InChIKey is ZQOJEWCIEMCHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-13-1-2-14(15(19)6-13)17-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,17-19H,3-5,7-9H2.
What are the key properties of 4-(1-adamantylamino)benzene-1,3-diol?
4-(1-adamantylamino)benzene-1,3-diol has a molecular weight of 259.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)benzene-1,3-diol is sourced from PubChem (CID 127025702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).