2-[(1-adamantylmethylamino)methyl]phenol

C18H25NO — CID 4041692

IUPAC2-[(1-adamantylmethylamino)methyl]phenol
SMILESOc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO/c20-17-4-2-1-3-16(17)11-19-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19-20H,5-12H2
InChIKeyPHHQJRNBHFUTSH-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.70
Rot. Bonds4

About 2-[(1-adamantylmethylamino)methyl]phenol

2-[(1-adamantylmethylamino)methyl]phenol (PubChem CID 4041692) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[(1-adamantylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(1-adamantylmethylamino)methyl]phenol
PubChem CID4041692
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-[(1-adamantylmethylamino)methyl]phenol
SMILESOc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO/c20-17-4-2-1-3-16(17)11-19-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19-20H,5-12H2
InChIKeyPHHQJRNBHFUTSH-UHFFFAOYSA-N
XLogP3.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.70
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-adamantylmethylamino)methyl]phenol?
The IUPAC name of 2-[(1-adamantylmethylamino)methyl]phenol (CID 4041692) is 2-[(1-adamantylmethylamino)methyl]phenol.
What is the SMILES notation for 2-[(1-adamantylmethylamino)methyl]phenol?
The canonical SMILES for 2-[(1-adamantylmethylamino)methyl]phenol is Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1-adamantylmethylamino)methyl]phenol?
The InChIKey is PHHQJRNBHFUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c20-17-4-2-1-3-16(17)11-19-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19-20H,5-12H2.
What are the key properties of 2-[(1-adamantylmethylamino)methyl]phenol?
2-[(1-adamantylmethylamino)methyl]phenol has a molecular weight of 271.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylmethylamino)methyl]phenol is sourced from PubChem (CID 4041692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).