Basic information
- Standard SMILES
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Br)cc1NCC12CC3CC(CC(C3)C1)C2- InChIKey
NNLQXIOOIDICJC-UHFFFAOYSA-N- Molecular formula
- C28H40BrNO4
- Average molar mass
- 534.5 g/mol
- Monoisotopic mass
- 533.21407
Names & identifiers
- Preferred name
- 2-{2-[(Adamantan-1-ylmethyl)-amino]4-bromo-phenyl}-malonic acid di-tert-butyl ester
- IUPAC
- ditert-butyl 2-[2-(1-adamantylmethylamino)-4-bromophenyl]propanedioate
Names & synonyms
SCHEMBL7250558NNLQXIOOIDICJC-UHFFFAOYSA-N2-{2-[(Adamantan-1-ylmethyl)-amino]4-bromo-phenyl}-malonic acid di-tert-butyl ester
Database identifiers
- PubChem CID
- 70034451
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 698
Related reactions
1 records
Compound notes
Loading…