2-[(2-adamantylamino)methyl]-5-methylphenol

C18H25NO — CID 118725717

IUPAC2-[(2-adamantylamino)methyl]-5-methylphenol
SMILESCc1ccc(CNC2C3CC4CC(C3)CC2C4)c(O)c1
InChIInChI=1S/C18H25NO/c1-11-2-3-14(17(20)4-11)10-19-18-15-6-12-5-13(8-15)9-16(18)7-12/h2-4,12-13,15-16,18-20H,5-10H2,1H3
InChIKeyNSZVCRALGZQEOD-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.61
Rot. Bonds3

About 2-[(2-adamantylamino)methyl]-5-methylphenol

2-[(2-adamantylamino)methyl]-5-methylphenol (PubChem CID 118725717) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[(2-adamantylamino)methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(2-adamantylamino)methyl]-5-methylphenol
PubChem CID118725717
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-[(2-adamantylamino)methyl]-5-methylphenol
SMILESCc1ccc(CNC2C3CC4CC(C3)CC2C4)c(O)c1
InChIInChI=1S/C18H25NO/c1-11-2-3-14(17(20)4-11)10-19-18-15-6-12-5-13(8-15)9-16(18)7-12/h2-4,12-13,15-16,18-20H,5-10H2,1H3
InChIKeyNSZVCRALGZQEOD-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.61
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-[(2-adamantylamino)methyl]-5-methylphenol?
The IUPAC name of 2-[(2-adamantylamino)methyl]-5-methylphenol (CID 118725717) is 2-[(2-adamantylamino)methyl]-5-methylphenol.
What is the SMILES notation for 2-[(2-adamantylamino)methyl]-5-methylphenol?
The canonical SMILES for 2-[(2-adamantylamino)methyl]-5-methylphenol is Cc1ccc(CNC2C3CC4CC(C3)CC2C4)c(O)c1.
What is the InChIKey of 2-[(2-adamantylamino)methyl]-5-methylphenol?
The InChIKey is NSZVCRALGZQEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-11-2-3-14(17(20)4-11)10-19-18-15-6-12-5-13(8-15)9-16(18)7-12/h2-4,12-13,15-16,18-20H,5-10H2,1H3.
What are the key properties of 2-[(2-adamantylamino)methyl]-5-methylphenol?
2-[(2-adamantylamino)methyl]-5-methylphenol has a molecular weight of 271.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-adamantylamino)methyl]-5-methylphenol is sourced from PubChem (CID 118725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).