Basic information
- CAS
106478-67-5- Standard SMILES
CC(Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(O)c1ccccc1- InChIKey
NYGMAEUJKDAYMA-UHFFFAOYSA-N- Molecular formula
- C17H21N5O3
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.16443955
Names & identifiers
- Preferred name
- Caffeine, 8-((beta-hydroxy-alpha-methylphenethyl)amino)-
- IUPAC
- 8-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
BRN 10921398-((beta-Hydroxy-alpha-methylphenethyl)amino)caffeine1-Phenyl-2-(caffeino-(8))-aminopropanol-(1)106478-67-58-(beta-Phenyl-beta-oxyisopropyl)aminocoffein [German]8-(beta-Phenyl-beta-oxyisopropyl)aminocoffeinCAFFEINE, 8-((beta-HYDROXY-alpha-METHYLPHENETHYL)AMINO)-5-26-18-00312 (Beilstein Handbook Reference)RefChem:331568DTXSID609100158-[(1-Hydroxy-1-phenylpropan-2-yl)imino]-1,3,7-trimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione
Database identifiers
- CAS
106478-67-5- PubChem CID
- 60148
- DTXSID
DTXSID60910015- Nikkaji
- J77.626B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 524
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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