Basic information
- CAS
130187-58-5- Standard SMILES
Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O- InChIKey
LBVXMQUYMRVXIJ-UHFFFAOYSA-N- Molecular formula
- C15H17N5O2
- Average molar mass
- 299.33 g/mol
- Monoisotopic mass
- 299.1382248
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-((phenylmethyl)amino)-1,3,7-trimethyl-
- IUPAC
- 8-(benzylamino)-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
8-N-Benzylaminocaffeine130187-58-5BRN 03852651H-Purine-2,6-dione, 3,7-dihydro-8-((phenylmethyl)amino)-1,3,7-trimethyl-DTXSID001563940-26-00-00531 (Beilstein Handbook Reference)3,7-Dihydro-8-((phenylmethyl)amino)-1,3,7-trimethyl-1H-purine-2,6-dioneRefChem:239641DTXCID4078885CHEMBL14517508-(benzylamino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione8-(benzylamino)-1,3,7-trimethylpurine-2,6-dione
Show more names
8-(Benzylamino)CaffeineCBMicro_047021ChemDiv2_004144Cambridge id 6135062Oprea1_492508Oprea1_853689MLS000110244HMS1380M08
Database identifiers
- CAS
130187-58-5- PubChem CID
- 64137
- DTXSID
DTXSID00156394- ChEMBL
CHEMBL1451750
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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