8-(p-Aminobenzyl)caffeine 5426-89-1

Details:

【Name】
8-(4-aminobenzyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
【Iupac name】
8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
【CAS Registry number】
5426-89-1
【Synonyms】
8-(p-Aminobenzyl)caffeine
CAFFEINE, 8-(p-AMINOBENZYL)-
MLS000737469
NSC 14398
BRN 0318628
5426-89-1
NSC14398
AC1L2IKV
NSC-14398
ZINC01652986
NCGC00246744-01
LS-48565
SMR000528154
4-26-00-04012 (Beilstein Handbook Reference)
8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
8-(4-Aminobenzyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
【Molecular Formula】
C15H17N5O2 (Products with the same molecular formula)
【Molecular Weight】
299.3278
【Inchi】
InChI=1/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
【Canonical SMILES】
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=C(C=C3)N
【MOL File】
5426-89-1.mol
Chemical and Physical Properties
【Density】
1.39g/cm3
【Boiling Point】
577.4°C at 760 mmHg
【Refractive Index】
1.69
【Flash Point】
303°C
【Computed Properties】
Molecular Weight:299.32778 [g/mol]
Molecular Formula:C15H17N5O2
XLogP3-AA:0.8
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:299.138225
MonoIsotopic Mass:299.138225
Topological Polar Surface Area:84.5
Heavy Atom Count:22
Formal Charge:0
Complexity:463
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:11