2-(1-adamantyliminomethyl)-4-bromophenol

C17H20BrNO — CID 4047125

IUPAC2-(1-adamantyliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20BrNO/c18-15-1-2-16(20)14(6-15)10-19-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,10-13,20H,3-5,7-9H2/b19-10+
InChIKeyQCPVYKCNLATNDI-VXLYETTFSA-N
MW334.26 g/mol
LogP4.54
Rot. Bonds2

About 2-(1-adamantyliminomethyl)-4-bromophenol

2-(1-adamantyliminomethyl)-4-bromophenol (PubChem CID 4047125) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-(1-adamantyliminomethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(1-adamantyliminomethyl)-4-bromophenol
PubChem CID4047125
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-(1-adamantyliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20BrNO/c18-15-1-2-16(20)14(6-15)10-19-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,10-13,20H,3-5,7-9H2/b19-10+
InChIKeyQCPVYKCNLATNDI-VXLYETTFSA-N
XLogP4.54
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyliminomethyl)-4-bromophenol?
The IUPAC name of 2-(1-adamantyliminomethyl)-4-bromophenol (CID 4047125) is 2-(1-adamantyliminomethyl)-4-bromophenol.
What is the SMILES notation for 2-(1-adamantyliminomethyl)-4-bromophenol?
The canonical SMILES for 2-(1-adamantyliminomethyl)-4-bromophenol is Oc1ccc(Br)cc1/C=N/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyliminomethyl)-4-bromophenol?
The InChIKey is QCPVYKCNLATNDI-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20BrNO/c18-15-1-2-16(20)14(6-15)10-19-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,10-13,20H,3-5,7-9H2/b19-10+.
What are the key properties of 2-(1-adamantyliminomethyl)-4-bromophenol?
2-(1-adamantyliminomethyl)-4-bromophenol has a molecular weight of 334.26 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyliminomethyl)-4-bromophenol is sourced from PubChem (CID 4047125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).