1-(2-(Diethylamino)ethyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

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Basic information

CAS: 47043-84-5
Standard SMILES: CCN(CC)CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: VKOXRXUZRICXTA-UHFFFAOYSA-N
Molecular formula: C13H21N5O2
Average molar mass: 279.34 g/mol
Monoisotopic mass: 279.16952493

Names & identifiers

Preferred name: 1-(2-(Diethylamino)ethyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
IUPAC: 1-[2-(diethylamino)ethyl]-3,7-dimethylpurine-2,6-dione

Names & synonyms

Diaethylaminoaethyltheobromin47043-84-5Diaethylaminoaethyltheobromin [German]BRN 0290148Theobromine, 1-(2-(diethylamino)ethyl)-DTXSID101970111-(2-(Diethylamino)ethyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione4-26-00-02408 (Beilstein Handbook Reference)1-(2-(Diethylamino)ethyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione (9CI)RefChem:223073DTXCID201195021-(2-(Diethylamino)ethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Show more names

1-[2-(diethylamino)ethyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione1-[2-(diethylamino)ethyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 47043-84-5
PubChem CID: 206265
DTXSID: DTXSID10197011
Nikkaji: J130.155A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 61.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 385

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