chempirical

Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)-

C22H29Cl3N4OCAS 198904-87-9471.85 g/mol

Open in Covalent MOL file
HClHClHClNH2OHNNH2N
AlcoholPrimary amineTertiary amine

Properties

Molecular formula
C22H29Cl3N4O
Molar mass
471.85 g/mol
Exact mass
470.1407 Da
logP
3.62Crippen estimate
Polar surface area
88.4 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
198904-87-9
SMILES
Cl.Cl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN(N)Cc1ccc(-c2ccccn2)cc1
InChIKey
NJYXKWPIADSLCM-VLYUBEKVSA-N
InChI
InChI=1S/C22H26N4O.3ClH/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21;;;/h1-13,20,22,27H,14-16,23-24H2;3*1H/t20-,22-;;;/m0.../s1

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Names and synonyms

2 names
  • Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, [S-(R*,R*)]-
  • Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, (αS,βS)-

Work with Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)-

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

1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate198904-86-843 % similar Atazanavir198904-31-339 % similar Atazanavir sulfate229975-97-735 % similar 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide169280-56-235 % similar 2-Phenylpyridine1008-89-534 % similar (S)-3-Amino-1-benzylpyrrolidine dihydrochloride131852-54-534 % similar 2,5-Hexanediamine, 1,6-diphenyl-, hydrochloride (1:2), (2R,5R)-1247119-31-833 % similar (3S)-1-(Phenylmethyl)-3-piperidinamine dihydrochloride307532-02-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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