2-[[2-(1-adamantyl)ethylamino]methyl]phenol

C19H27NO — CID 2921482

IUPAC2-[[2-(1-adamantyl)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2
InChIKeyZQPUAJLAXSAIEG-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.09
Rot. Bonds5

About 2-[[2-(1-adamantyl)ethylamino]methyl]phenol

2-[[2-(1-adamantyl)ethylamino]methyl]phenol (PubChem CID 2921482) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)ethylamino]methyl]phenol
PubChem CID2921482
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-[[2-(1-adamantyl)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2
InChIKeyZQPUAJLAXSAIEG-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(1-adamantyl)ethylamino]methyl]phenol (CID 2921482) is 2-[[2-(1-adamantyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(1-adamantyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(1-adamantyl)ethylamino]methyl]phenol is Oc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2-(1-adamantyl)ethylamino]methyl]phenol?
The InChIKey is ZQPUAJLAXSAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2.
What are the key properties of 2-[[2-(1-adamantyl)ethylamino]methyl]phenol?
2-[[2-(1-adamantyl)ethylamino]methyl]phenol has a molecular weight of 285.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)ethylamino]methyl]phenol is sourced from PubChem (CID 2921482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).