Basic information
- Standard SMILES
Cn1c(=O)c2c(ncn2CCCNCc2ccccc2)n(C)c1=O- InChIKey
OVKWXBYMGXFCRZ-UHFFFAOYSA-N- Molecular formula
- C17H21N5O2
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.16952491
Names & identifiers
- Preferred name
- 7-(3-(Benzylamino)propyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 7-[3-(benzylamino)propyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[3-(benzylamino)propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C17H21N5O2
- Molecular weight
- 327.38
Names & synonyms
24890-70-8EINECS 246-518-27-(3-(Benzylamino)propyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneDTXSID601795893,7-Dihydro-1,3-dimethyl-7-[3-[(phenylmethyl)amino]propyl]-1H-purine-2,6-dione7-[3-(BENZYLAMINO)PROPYL]-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE3,7-Dihydro-1,3-dimethyl-7-(3-((phenylmethyl)amino)propyl)-1H-purine-2,6-dioneRefChem:545067DTXCID70102080246-518-27-[3-(benzylamino)propyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneG8V7CR9J8T
Show more names
7-(N-Benzyl-3-aminopropyl))theophylline7-[3-(benzylamino)propyl]-1,3-dimethylpurine-2,6-dione
SCHEMBL105016277-(3-benzylaminopropyl)-theophylline7-[3-(Benzylamino)propyl]theophylline7-(N-Benzyl-3-aminopropyl)theophyllineNS000496221H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[3-[(phenylmethyl)amino]propyl]-
Database identifiers
- CAS
24890-70-8- PubChem CID
- 90641
- DTXSID
DTXSID60179589- UNII
- G8V7CR9J8T
- EC Number
- 246-518-2
- Nikkaji
- J286.417G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 466
Physicochemical properties
- FDA UNII
- 8 V7CR9J8T · G8V7CR9J8T
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers1 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
2 records
Linked notes
Loading…