2-[(4-bromophenyl)methyl]adamantane

C17H21Br — CID 159890644

IUPAC2-[(4-bromophenyl)methyl]adamantane
SMILESBrc1ccc(CC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C17H21Br/c18-16-3-1-11(2-4-16)10-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2
InChIKeyNUSAOUKSWOAHSY-UHFFFAOYSA-N
MW305.26 g/mol
LogP5.06
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]adamantane

2-[(4-bromophenyl)methyl]adamantane (PubChem CID 159890644) has the molecular formula C17H21Br and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]adamantane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]adamantane
PubChem CID159890644
Molecular FormulaC17H21Br
Molecular Weight305.26 g/mol
Exact Mass304.08
IUPAC Name2-[(4-bromophenyl)methyl]adamantane
SMILESBrc1ccc(CC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C17H21Br/c18-16-3-1-11(2-4-16)10-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2
InChIKeyNUSAOUKSWOAHSY-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]adamantane?
The IUPAC name of 2-[(4-bromophenyl)methyl]adamantane (CID 159890644) is 2-[(4-bromophenyl)methyl]adamantane.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]adamantane?
The canonical SMILES for 2-[(4-bromophenyl)methyl]adamantane is Brc1ccc(CC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]adamantane?
The InChIKey is NUSAOUKSWOAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br/c18-16-3-1-11(2-4-16)10-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2.
What are the key properties of 2-[(4-bromophenyl)methyl]adamantane?
2-[(4-bromophenyl)methyl]adamantane has a molecular weight of 305.26 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]adamantane is sourced from PubChem (CID 159890644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).