(3-Exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-8-azabicyclo[3.2.1]octane

C20H28N4CAS 423165-13-3324.47 g/mol

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Tertiary amine

Properties

Molecular formula
C20H28N4
Molar mass
324.47 g/mol
Exact mass
324.2314 Da
Melting point
148.9 °C
logP
4.08Crippen estimate
Polar surface area
34.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4
Stereocentres
s, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
423165-13-3
SMILES
Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIKey
YHGHRIAZABSSGB-REPLKXPHNA-N
InChI
InChI=1/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19-

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Names and synonyms

1 names
  • 8-Azabicyclo[3.2.1]octane, 3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-, (3-exo)-

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(1R,3S,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane423165-07-557 % similar Maraviroc376348-65-151 % similar 3-Amino-8-benzyl-8-azabicyclo[3.2.1]octane (3-exo)-76272-36-147 % similar 8-Benzyl-8-azabicyclo[3.2.1]octan-3-one28957-72-437 % similar 1-Benzyl-2-methylimidazole13750-62-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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