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

C19H26BrNO — CID 118725726

IUPAC2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol
SMILESCC(NCC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1O
InChIInChI=1S/C19H26BrNO/c1-12(17-7-16(20)2-3-18(17)22)21-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,12-15,21-22H,4-6,8-11H2,1H3
InChIKeyQWPQTFRWJUISEY-UHFFFAOYSA-N
MW364.33 g/mol
LogP5.02
Rot. Bonds4

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

2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol (PubChem CID 118725726) has the molecular formula C19H26BrNO and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol
PubChem CID118725726
Molecular FormulaC19H26BrNO
Molecular Weight364.33 g/mol
Exact Mass363.12
IUPAC Name2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol
SMILESCC(NCC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1O
InChIInChI=1S/C19H26BrNO/c1-12(17-7-16(20)2-3-18(17)22)21-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,12-15,21-22H,4-6,8-11H2,1H3
InChIKeyQWPQTFRWJUISEY-UHFFFAOYSA-N
XLogP5.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.33
LogP ≤ 55.02
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-(1-adamantylmethylamino)ethyl]-4-bromophenol?
The IUPAC name of 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol (CID 118725726) is 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol.
What is the SMILES notation for 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol?
The canonical SMILES for 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol is CC(NCC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1O.
What is the InChIKey of 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol?
The InChIKey is QWPQTFRWJUISEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO/c1-12(17-7-16(20)2-3-18(17)22)21-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,12-15,21-22H,4-6,8-11H2,1H3.
What are the key properties of 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol?
2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol has a molecular weight of 364.33 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantylmethylamino)ethyl]-4-bromophenol is sourced from PubChem (CID 118725726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).