2-Chloro-4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile

C₁₆H₁₉ClN₂OCAS 899821-23-9290.79 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Nitrile Tertiary amine

Properties

Molecular formula: C₁₆H₁₉ClN₂O
Molar mass: 290.79 g/mol
Exact mass: 290.1186 Da
logP: 3.40Crippen estimate
Polar surface area: 47.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number

899821-23-9

SMILES

CC1=C(C=CC(=C1Cl)C#N)N2[C@@H]3CC[C@H]2CC(C3)(C)O

InChIKey

OUEODVPKPRQETQ-OCZCAGDBSA-N

InChI

InChI=1S/C16H19ClN2O/c1-10-14(6-3-11(9-18)15(10)17)19-12-4-5-13(19)8-16(2,20)7-12/h3,6,12-13,20H,4-5,7-8H2,1-2H3/t12-,13+,16?

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Names and synonyms

1 names

Acp-105

Work with 2-Chloro-4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile

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

2-Chloro-4-fluoro-3-methylbenzonitrile796600-15-241 % similar Ac-262536870888-46-338 % similar 2-Chloro-4-(((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl)-2-hydroxypropyl)amino)-3-methylbenzonitrile1182367-47-032 % similar 3-Chloro-2-methylbenzonitrile54454-12-531 % similar 2-Chloro-3,4-dimethoxybenzonitrile119413-61-530 % similar

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

Elsewhere

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