8-(p-Aminobenzyl)-caffeine

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Basic information

CAS: 5426-89-1
Standard SMILES: Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
InChIKey: OSKJFYYILYDPAQ-UHFFFAOYSA-N
Molecular formula: C15H17N5O2
Average molar mass: 299.33 g/mol
Monoisotopic mass: 299.1382248

Names & identifiers

Preferred name: 8-(p-Aminobenzyl)-caffeine
IUPAC: 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

Names & synonyms

CAFFEINE, 8-(p-AMINOBENZYL)-5426-89-18-(p-Aminobenzyl)-caffeineTRI71JU8B6NSC-14398DTXSID10202619RefChem:1074643DTXCID901251108-(p-Aminobenzyl)caffeineMLS000737469NSC 14398BRN 0318628

Show more names

NSC143988-AminobenzylcaffeineUNII-TRI71JU8B64-26-00-04012 (Beilstein Handbook Reference)SCHEMBL6049472CHEMBL1498782OSKJFYYILYDPAQ-UHFFFAOYSA-NNCGC00246744-01

Database identifiers

CAS: 5426-89-1
PubChem CID: 21552
DTXSID: DTXSID10202619
ChEMBL: CHEMBL1498782
UNII: TRI71JU8B6

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 84.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 463

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Compound notes

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