1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane

C19H25BrO — CID 79987416

IUPAC1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
SMILESCOc1ccc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25BrO/c1-21-17-4-2-16(3-5-17)18(20)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,18H,6-12H2,1H3
InChIKeyAEKLQWPHXREMSR-UHFFFAOYSA-N
MW349.31 g/mol
LogP5.74
Rot. Bonds4

About 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane

1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane (PubChem CID 79987416) has the molecular formula C19H25BrO and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
PubChem CID79987416
Molecular FormulaC19H25BrO
Molecular Weight349.31 g/mol
Exact Mass348.11
IUPAC Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
SMILESCOc1ccc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25BrO/c1-21-17-4-2-16(3-5-17)18(20)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,18H,6-12H2,1H3
InChIKeyAEKLQWPHXREMSR-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.31
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane 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 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane?
The IUPAC name of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane (CID 79987416) is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane?
The canonical SMILES for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane is COc1ccc(C(Br)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane?
The InChIKey is AEKLQWPHXREMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO/c1-21-17-4-2-16(3-5-17)18(20)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,18H,6-12H2,1H3.
What are the key properties of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane?
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane has a molecular weight of 349.31 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane is sourced from PubChem (CID 79987416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).