7-(2-(Benzylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Basic information
- CAS
22680-61-1- Standard SMILES
Cn1c(=O)c2c(ncn2CCNCc2ccccc2)n(C)c1=O- InChIKey
YYJAAIPVBNSAGS-UHFFFAOYSA-N- Molecular formula
- C16H19N5O2
- Average molar mass
- 313.35 g/mol
- Monoisotopic mass
- 313.15387487
Names & identifiers
- Preferred name
- 7-(2-(Benzylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 7-[2-(benzylamino)ethyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[2-(benzylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C16H19N5O2
- Molecular weight
- 313.35
Names & synonyms
22680-61-17-(2-(Benzylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione7-[2-(benzylamino)ethyl]-1,3-dimethylpurine-2,6-dione7-[2-(BENZYLAMINO)ETHYL]-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONEEINECS 245-155-77-[2-(benzylamino)ethyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione5MKT785NW7SCHEMBL10500751DTXSID70177213YYJAAIPVBNSAGS-UHFFFAOYSA-N7-(2-Benzylaminoethyl)theophylline3,7-Dihydro-1,3-dimethyl-7-[2-[(phenylmethyl)amino]ethyl]-1H-purine-2,6-dione
Show more names
1,3-diMethyl-7-2-(phenylMethylaMino)ethylpurine-2,6-dione
Theophylline, 7-[2-(benzylamino)ethyl]-NS000863601H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[2-[(phenylmethyl)amino]ethyl]-
Database identifiers
- CAS
22680-61-1- PubChem CID
- 89791
- DTXSID
DTXSID70177213- UNII
- 5MKT785NW7
- EC Number
- 245-155-7
- Nikkaji
- J286.271I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 452
Physicochemical properties
- Boiling point
- 546.5 · 546.5±60.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 8.78 · 8.78±0.19(Predicted)
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Compound notes
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