1-(4-bromo-2-methylphenyl)adamantane

C17H21Br — CID 169055099

IUPAC1-(4-bromo-2-methylphenyl)adamantane
SMILESCc1cc(Br)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21Br/c1-11-4-15(18)2-3-16(11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14H,5-10H2,1H3
InChIKeyZAYWTSZFTZTKGR-UHFFFAOYSA-N
MW305.26 g/mol
LogP5.23
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)adamantane

1-(4-bromo-2-methylphenyl)adamantane (PubChem CID 169055099) has the molecular formula C17H21Br and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)adamantane.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)adamantane
PubChem CID169055099
Molecular FormulaC17H21Br
Molecular Weight305.26 g/mol
Exact Mass304.08
IUPAC Name1-(4-bromo-2-methylphenyl)adamantane
SMILESCc1cc(Br)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21Br/c1-11-4-15(18)2-3-16(11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14H,5-10H2,1H3
InChIKeyZAYWTSZFTZTKGR-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.26
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)adamantane?
The IUPAC name of 1-(4-bromo-2-methylphenyl)adamantane (CID 169055099) is 1-(4-bromo-2-methylphenyl)adamantane.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)adamantane?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)adamantane is Cc1cc(Br)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)adamantane?
The InChIKey is ZAYWTSZFTZTKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br/c1-11-4-15(18)2-3-16(11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14H,5-10H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)adamantane?
1-(4-bromo-2-methylphenyl)adamantane has a molecular weight of 305.26 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)adamantane is sourced from PubChem (CID 169055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).