chempirical

Ac-262536

C18H18N2OCAS 870888-46-3278.36 g/mol

Open in Covalent MOL file
NNOH
AlcoholNitrileTertiary amine

Properties

Molecular formula
C18H18N2O
Molar mass
278.36 g/mol
Exact mass
278.1419 Da
logP
3.20Crippen estimate
Polar surface area
47.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
S, Rin 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
870888-46-3
SMILES
C1C[C@H]2CC(C[C@@H]1N2C3=CC=C(C4=CC=CC=C43)C#N)O
InChIKey
ATKWLNSCJYLXPF-YIONKMFJSA-N
InChI
InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15?

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Names and synonyms

1 names
  • 4-(3-endo-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)naphthalene-1-carbonitrile

Work with Ac-262536

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-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile899821-23-938 % similar 1-Cyano-4-fluoronaphthalene13916-99-937 % similar 4-Methoxy-1-naphthalenecarbonitrile5961-55-735 % similar 1-Naphthalenecarbonitrile86-53-333 % similar 9-Phenanthrenecarbonitrile2510-55-632 % similar Tropine120-29-631 % similar Pseudotropine135-97-731 % similar 1-[2-(Aminomethyl)phenyl]-3-pyrrolidinol1220033-92-031 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook