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

C18H24BrNO — CID 118725723

IUPAC2-[(1-adamantylmethylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNO/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
InChIKeyMJRBHHIPIKWEIT-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.46
Rot. Bonds4

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

2-[(1-adamantylmethylamino)methyl]-4-bromophenol (PubChem CID 118725723) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[(1-adamantylmethylamino)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(1-adamantylmethylamino)methyl]-4-bromophenol
PubChem CID118725723
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name2-[(1-adamantylmethylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNO/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
InChIKeyMJRBHHIPIKWEIT-UHFFFAOYSA-N
XLogP4.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.46
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]-4-bromophenol?
The IUPAC name of 2-[(1-adamantylmethylamino)methyl]-4-bromophenol (CID 118725723) is 2-[(1-adamantylmethylamino)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(1-adamantylmethylamino)methyl]-4-bromophenol?
The canonical SMILES for 2-[(1-adamantylmethylamino)methyl]-4-bromophenol is Oc1ccc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1-adamantylmethylamino)methyl]-4-bromophenol?
The InChIKey is MJRBHHIPIKWEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/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-bromophenol?
2-[(1-adamantylmethylamino)methyl]-4-bromophenol has a molecular weight of 350.30 g/mol, XLogP of 4.46, 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-bromophenol is sourced from PubChem (CID 118725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).