2-[(1-adamantylamino)methyl]-4-methylphenol

C18H25NO — CID 63323320

IUPAC2-[(1-adamantylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H25NO/c1-12-2-3-17(20)16(4-12)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,13-15,19-20H,5-11H2,1H3
InChIKeyBAVJRVQIACUTTB-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.76
Rot. Bonds3

About 2-[(1-adamantylamino)methyl]-4-methylphenol

2-[(1-adamantylamino)methyl]-4-methylphenol (PubChem CID 63323320) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[(1-adamantylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1-adamantylamino)methyl]-4-methylphenol
PubChem CID63323320
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-[(1-adamantylamino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H25NO/c1-12-2-3-17(20)16(4-12)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,13-15,19-20H,5-11H2,1H3
InChIKeyBAVJRVQIACUTTB-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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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Related Compounds

2-[(1-adamantylamino)methyl]-6-methylphenol
CID 115950917
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
CID 7536831
4-methyl-2-[(3-tricyclo[3.2.1.02,4]octanylamino)methyl]phenol
CID 114095624
4-[(1R)-2-(1-adamantylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 125479583
N-[(2-chlorophenyl)methyl]adamantan-1-amine
CID 4719217
2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
CID 115625701
2-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methylphenol
CID 103700268
N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
CID 114841278
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
4-methyl-2-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenol
CID 63427518
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169

Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylamino)methyl]-4-methylphenol?
The IUPAC name of 2-[(1-adamantylamino)methyl]-4-methylphenol (CID 63323320) is 2-[(1-adamantylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(1-adamantylamino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(1-adamantylamino)methyl]-4-methylphenol is Cc1ccc(O)c(CNC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[(1-adamantylamino)methyl]-4-methylphenol?
The InChIKey is BAVJRVQIACUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-2-3-17(20)16(4-12)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,13-15,19-20H,5-11H2,1H3.
What are the key properties of 2-[(1-adamantylamino)methyl]-4-methylphenol?
2-[(1-adamantylamino)methyl]-4-methylphenol has a molecular weight of 271.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylamino)methyl]-4-methylphenol is sourced from PubChem (CID 63323320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).