4-(1-adamantyl)-2-aminophenol

C32H42N2O2 — CID 66922251

IUPAC4-(1-adamantyl)-2-aminophenol
SMILESNc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2
InChIKeyCEWPADPOZPUMEH-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.88
Rot. Bonds2

About 4-(1-adamantyl)-2-aminophenol

4-(1-adamantyl)-2-aminophenol (PubChem CID 66922251) has the molecular formula C32H42N2O2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-aminophenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-aminophenol
PubChem CID66922251
Molecular FormulaC32H42N2O2
Molecular Weight486.70 g/mol
Exact Mass486.32
IUPAC Name4-(1-adamantyl)-2-aminophenol
SMILESNc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2
InChIKeyCEWPADPOZPUMEH-UHFFFAOYSA-N
XLogP6.88
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-adamantyl)-2-methylaniline;hydrochloride
CID 75485274
4-(1-adamantyl)-2-fluoroaniline
CID 28940918
5-(1-adamantyl)-2-hydroxybenzonitrile
CID 132587298
4-(1-adamantyl)-2-pyrrolidin-1-ylphenol
CID 168514325
2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol
CID 158307622
[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]urea
CID 168533127
[(Z)-[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]urea
CID 137026944
2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione
CID 168518406
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
CID 67506275
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
CID 4764062
5-(3-chloro-1-adamantyl)-2-methylaniline
CID 2834346

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-aminophenol?
The IUPAC name of 4-(1-adamantyl)-2-aminophenol (CID 66922251) is 4-(1-adamantyl)-2-aminophenol.
What is the SMILES notation for 4-(1-adamantyl)-2-aminophenol?
The canonical SMILES for 4-(1-adamantyl)-2-aminophenol is Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 4-(1-adamantyl)-2-aminophenol?
The InChIKey is CEWPADPOZPUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2.
What are the key properties of 4-(1-adamantyl)-2-aminophenol?
4-(1-adamantyl)-2-aminophenol has a molecular weight of 486.70 g/mol, XLogP of 6.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-aminophenol is sourced from PubChem (CID 66922251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).