2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride

C19H28ClNO — CID 2968563

IUPAC2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride
SMILESCC1(CNCc2ccccc2O)C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C19H27NO.ClH/c1-19(12-20-11-15-4-2-3-5-18(15)21)16-7-13-6-14(9-16)10-17(19)8-13;/h2-5,13-14,16-17,20-21H,6-12H2,1H3;1H
InChIKeyVFAYQZWLGBSMMD-UHFFFAOYSA-N
MW321.89 g/mol
LogP4.37
Rot. Bonds4

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

2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride (PubChem CID 2968563) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride
PubChem CID2968563
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride
SMILESCC1(CNCc2ccccc2O)C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C19H27NO.ClH/c1-19(12-20-11-15-4-2-3-5-18(15)21)16-7-13-6-14(9-16)10-17(19)8-13;/h2-5,13-14,16-17,20-21H,6-12H2,1H3;1H
InChIKeyVFAYQZWLGBSMMD-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride (CID 2968563) is 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride is CC1(CNCc2ccccc2O)C2CC3CC(C2)CC1C3.Cl.
What is the InChIKey of 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride?
The InChIKey is VFAYQZWLGBSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-19(12-20-11-15-4-2-3-5-18(15)21)16-7-13-6-14(9-16)10-17(19)8-13;/h2-5,13-14,16-17,20-21H,6-12H2,1H3;1H.
What are the key properties of 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride?
2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-2-adamantyl)methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 2968563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).