4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C19H27NO3 — CID 125479583

IUPAC4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc([C@@H](O)CNC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C19H27NO3/c21-11-16-6-15(1-2-17(16)22)18(23)10-20-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,18,20-23H,3-5,7-11H2/t12?,13?,14?,18-,19?/m0/s1
InChIKeyKMZVXEPXQAIUQJ-VLZNNYHMSA-N
MW317.43 g/mol
LogP2.48
Rot. Bonds5

About 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 125479583) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID125479583
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc([C@@H](O)CNC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C19H27NO3/c21-11-16-6-15(1-2-17(16)22)18(23)10-20-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,18,20-23H,3-5,7-11H2/t12?,13?,14?,18-,19?/m0/s1
InChIKeyKMZVXEPXQAIUQJ-VLZNNYHMSA-N
XLogP2.48
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 125479583) is 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNC23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is KMZVXEPXQAIUQJ-VLZNNYHMSA-N. The full InChI is InChI=1S/C19H27NO3/c21-11-16-6-15(1-2-17(16)22)18(23)10-20-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,18,20-23H,3-5,7-11H2/t12?,13?,14?,18-,19?/m0/s1.
What are the key properties of 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 317.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 125479583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).