2-[(1-adamantylmethylamino)methyl]-4-chlorophenol

C18H24ClNO — CID 3637030

IUPAC2-[(1-adamantylmethylamino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClNO/c19-16-1-2-17(21)15(6-16)10-20-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,12-14,20-21H,3-5,7-11H2
InChIKeyKILITAUVKRNXIB-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.35
Rot. Bonds4

About 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol

2-[(1-adamantylmethylamino)methyl]-4-chlorophenol (PubChem CID 3637030) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(1-adamantylmethylamino)methyl]-4-chlorophenol
PubChem CID3637030
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name2-[(1-adamantylmethylamino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClNO/c19-16-1-2-17(21)15(6-16)10-20-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,12-14,20-21H,3-5,7-11H2
InChIKeyKILITAUVKRNXIB-UHFFFAOYSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol 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-[(1-adamantylmethylamino)methyl]-4-chlorophenol?
The IUPAC name of 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol (CID 3637030) is 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol?
The InChIKey is KILITAUVKRNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c19-16-1-2-17(21)15(6-16)10-20-11-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,12-14,20-21H,3-5,7-11H2.
What are the key properties of 2-[(1-adamantylmethylamino)methyl]-4-chlorophenol?
2-[(1-adamantylmethylamino)methyl]-4-chlorophenol has a molecular weight of 305.85 g/mol, XLogP of 4.35, 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]-4-chlorophenol is sourced from PubChem (CID 3637030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).