1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride

C19H28ClNO — CID 70589272

IUPAC1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride
SMILESCN(C)c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C19H27NO.ClH/c1-20(2)17-5-3-16(4-6-17)18(21)19-10-13-7-14(11-19)9-15(8-13)12-19;/h3-6,13-15,18,21H,7-12H2,1-2H3;1H
InChIKeyLHWAHXLEOHVNPA-UHFFFAOYSA-N
MW321.89 g/mol
LogP4.42
Rot. Bonds3

About 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride

1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride (PubChem CID 70589272) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride
PubChem CID70589272
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride
SMILESCN(C)c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C19H27NO.ClH/c1-20(2)17-5-3-16(4-6-17)18(21)19-10-13-7-14(11-19)9-15(8-13)12-19;/h3-6,13-15,18,21H,7-12H2,1-2H3;1H
InChIKeyLHWAHXLEOHVNPA-UHFFFAOYSA-N
XLogP4.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride?
The IUPAC name of 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride (CID 70589272) is 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride.
What is the SMILES notation for 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride?
The canonical SMILES for 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride is CN(C)c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.
What is the InChIKey of 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride?
The InChIKey is LHWAHXLEOHVNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-20(2)17-5-3-16(4-6-17)18(21)19-10-13-7-14(11-19)9-15(8-13)12-19;/h3-6,13-15,18,21H,7-12H2,1-2H3;1H.
What are the key properties of 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride?
1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(dimethylamino)phenyl]methanol;hydrochloride is sourced from PubChem (CID 70589272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).