4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine

C16H23BrN2O — CID 79995118

IUPAC4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine
SMILESCC12CC3CC(C)(C1)CC(Cc1onc(N)c1Br)(C3)C2
InChIInChI=1S/C16H23BrN2O/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)6-11-12(17)13(18)19-20-11/h10H,3-9H2,1-2H3,(H2,18,19)
InChIKeyZVBWWVZTURIPTO-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.56
Rot. Bonds2

About 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine

4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine (PubChem CID 79995118) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine
PubChem CID79995118
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine
SMILESCC12CC3CC(C)(C1)CC(Cc1onc(N)c1Br)(C3)C2
InChIInChI=1S/C16H23BrN2O/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)6-11-12(17)13(18)19-20-11/h10H,3-9H2,1-2H3,(H2,18,19)
InChIKeyZVBWWVZTURIPTO-UHFFFAOYSA-N
XLogP4.56
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine?
The IUPAC name of 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine (CID 79995118) is 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine?
The canonical SMILES for 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine is CC12CC3CC(C)(C1)CC(Cc1onc(N)c1Br)(C3)C2.
What is the InChIKey of 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine?
The InChIKey is ZVBWWVZTURIPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)6-11-12(17)13(18)19-20-11/h10H,3-9H2,1-2H3,(H2,18,19).
What are the key properties of 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine?
4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine has a molecular weight of 339.28 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,5-dimethyl-1-adamantyl)methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 79995118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).