1-(5-bromo-2-methoxyphenyl)adamantane

C17H21BrO — CID 3285024

IUPAC1-(5-bromo-2-methoxyphenyl)adamantane
SMILESCOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyQQAMHHZQONQBFZ-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.93
Rot. Bonds2

About 1-(5-bromo-2-methoxyphenyl)adamantane

1-(5-bromo-2-methoxyphenyl)adamantane (PubChem CID 3285024) has the molecular formula C17H21BrO and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)adamantane.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)adamantane
PubChem CID3285024
Molecular FormulaC17H21BrO
Molecular Weight321.26 g/mol
Exact Mass320.08
IUPAC Name1-(5-bromo-2-methoxyphenyl)adamantane
SMILESCOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyQQAMHHZQONQBFZ-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,5'-Dibromo-2,2'-dimethoxybiphenyl
CID 378886
5-Bromo-1,3-di-tert-butyl-2-methoxybenzene
CID 13691541
2-(1-Adamantyl)-5-bromoanisole
CID 53814882
1-(2-Methoxy-5-phenylphenyl)adamantane
CID 67688498
1-(4-Methoxyphenyl)adamantane
CID 2802959
4-Bromo-2-tert-butyl-1-methoxybenzene
CID 3733898
1-bromo-4-[(Z)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
CID 53475470
1-bromo-4-[(E)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
CID 135004938
1-(2-Methoxyphenyl)adamantane
CID 10545498
3-(1-Adamantyl)-4-methoxyphenylboronic acid
CID 23148592
2-((3-Bromobenzyl)oxy)-1,3-diisopropylbenzene
CID 90486421
2,7-dibromo-4a-bromomethyl-1,1-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 14394141

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)adamantane?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)adamantane (CID 3285024) is 1-(5-bromo-2-methoxyphenyl)adamantane.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)adamantane?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)adamantane is COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)adamantane?
The InChIKey is QQAMHHZQONQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)adamantane?
1-(5-bromo-2-methoxyphenyl)adamantane has a molecular weight of 321.26 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)adamantane is sourced from PubChem (CID 3285024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).