4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol

C26H33NO2 — CID 166357962

IUPAC4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol
SMILESCCCC(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H33NO2/c1-2-6-24(19-9-11-23(12-10-19)29-22-7-4-3-5-8-22)27-25-20-13-18-14-21(25)17-26(28,15-18)16-20/h3-5,7-12,18,20-21,24-25,27-28H,2,6,13-17H2,1H3
InChIKeyLXOBRGUADNIJFB-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.85
Rot. Bonds7

About 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol

4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol (PubChem CID 166357962) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol.

Molecular Properties

Compound Name4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol
PubChem CID166357962
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol
SMILESCCCC(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H33NO2/c1-2-6-24(19-9-11-23(12-10-19)29-22-7-4-3-5-8-22)27-25-20-13-18-14-21(25)17-26(28,15-18)16-20/h3-5,7-12,18,20-21,24-25,27-28H,2,6,13-17H2,1H3
InChIKeyLXOBRGUADNIJFB-UHFFFAOYSA-N
XLogP5.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol?
The IUPAC name of 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol (CID 166357962) is 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol.
What is the SMILES notation for 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol?
The canonical SMILES for 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol is CCCC(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol?
The InChIKey is LXOBRGUADNIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-2-6-24(19-9-11-23(12-10-19)29-22-7-4-3-5-8-22)27-25-20-13-18-14-21(25)17-26(28,15-18)16-20/h3-5,7-12,18,20-21,24-25,27-28H,2,6,13-17H2,1H3.
What are the key properties of 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol?
4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol has a molecular weight of 391.56 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-phenoxyphenyl)butylamino]adamantan-1-ol is sourced from PubChem (CID 166357962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).