1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane

C21H23BrO — CID 14549073

IUPAC1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane
SMILESCOc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23BrO/c1-23-20-9-16-2-3-18(22)7-17(16)8-19(20)21-10-13-4-14(11-21)6-15(5-13)12-21/h2-3,7-9,13-15H,4-6,10-12H2,1H3
InChIKeyJIABSGPEWBNGJA-UHFFFAOYSA-N
MW371.32 g/mol
LogP6.08
Rot. Bonds2

About 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane

1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane (PubChem CID 14549073) has the molecular formula C21H23BrO and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane.

Molecular Properties

Compound Name1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane
PubChem CID14549073
Molecular FormulaC21H23BrO
Molecular Weight371.32 g/mol
Exact Mass370.09
IUPAC Name1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane
SMILESCOc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23BrO/c1-23-20-9-16-2-3-18(22)7-17(16)8-19(20)21-10-13-4-14(11-21)6-15(5-13)12-21/h2-3,7-9,13-15H,4-6,10-12H2,1H3
InChIKeyJIABSGPEWBNGJA-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane?
The IUPAC name of 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane (CID 14549073) is 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane.
What is the SMILES notation for 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane?
The canonical SMILES for 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane is COc1cc2ccc(Br)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane?
The InChIKey is JIABSGPEWBNGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO/c1-23-20-9-16-2-3-18(22)7-17(16)8-19(20)21-10-13-4-14(11-21)6-15(5-13)12-21/h2-3,7-9,13-15H,4-6,10-12H2,1H3.
What are the key properties of 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane?
1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane has a molecular weight of 371.32 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane is sourced from PubChem (CID 14549073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).