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

C19H28ClNO — CID 2886270

IUPAC2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride
SMILESCC(NCc1ccccc1O)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C19H27NO.ClH/c1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19;/h2-5,13-16,20-21H,6-12H2,1H3;1H
InChIKeyIREYPIGQRGBLBL-UHFFFAOYSA-N
MW321.89 g/mol
LogP4.51
Rot. Bonds4

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

2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride (PubChem CID 2886270) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride
PubChem CID2886270
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride
SMILESCC(NCc1ccccc1O)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C19H27NO.ClH/c1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19;/h2-5,13-16,20-21H,6-12H2,1H3;1H
InChIKeyIREYPIGQRGBLBL-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride (CID 2886270) is 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride is CC(NCc1ccccc1O)C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride?
The InChIKey is IREYPIGQRGBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19;/h2-5,13-16,20-21H,6-12H2,1H3;1H.
What are the key properties of 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride?
2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)ethylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 2886270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).