1-[5-(bromomethyl)-2-methoxyphenyl]adamantane

C18H23BrO — CID 19068276

IUPAC1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
SMILESCOc1ccc(CBr)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrO/c1-20-17-3-2-12(11-19)7-16(17)18-8-13-4-14(9-18)6-15(5-13)10-18/h2-3,7,13-15H,4-6,8-11H2,1H3
InChIKeyUNLWTNFCAFIIQI-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.06
Rot. Bonds3

About 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane

1-[5-(bromomethyl)-2-methoxyphenyl]adamantane (PubChem CID 19068276) has the molecular formula C18H23BrO and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
PubChem CID19068276
Molecular FormulaC18H23BrO
Molecular Weight335.29 g/mol
Exact Mass334.09
IUPAC Name1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
SMILESCOc1ccc(CBr)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrO/c1-20-17-3-2-12(11-19)7-16(17)18-8-13-4-14(9-18)6-15(5-13)10-18/h2-3,7,13-15H,4-6,8-11H2,1H3
InChIKeyUNLWTNFCAFIIQI-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane?
The IUPAC name of 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane (CID 19068276) is 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane.
What is the SMILES notation for 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane?
The canonical SMILES for 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane is COc1ccc(CBr)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane?
The InChIKey is UNLWTNFCAFIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO/c1-20-17-3-2-12(11-19)7-16(17)18-8-13-4-14(9-18)6-15(5-13)10-18/h2-3,7,13-15H,4-6,8-11H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane?
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane has a molecular weight of 335.29 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-methoxyphenyl]adamantane is sourced from PubChem (CID 19068276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).