(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

C12H18ClNO2CAS 866783-13-3243.73 g/mol

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HNOOHCl
EtherSecondary amine

Properties

Molecular formula
C12H18ClNO2
Molar mass
243.73 g/mol
Exact mass
243.1026 Da
logP
1.98Crippen estimate
Polar surface area
30.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
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
866783-13-3
SMILES
CNC[C@H]1Cc2cc(OC)c(OC)cc21.Cl
InChIKey
SWSAIQSQSDOONK-SBSPUUFOSA-N
InChI
InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1

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Names and synonyms

3 names
  • Bicyclo[4.2.0]octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride (1:1), (7S)-
  • Bicyclo[4.2.0]octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-N-methyl-, hydrochloride, (7S)-
  • (S)-N-[(4,5-Dimethoxybenzocyclobutan-1-yl)methyl]-N-methylamine hydrochloride

Work with (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride

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

3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile35202-54-145 % similar 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride2328-12-344 % similar D-(-)-Tetrahydropapaverine hydrochloride54417-53-742 % similar Tetrahydropapaverine hydrochloride6429-04-542 % similar Ivabradine hydrochloride148849-67-640 % similar 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-939 % similar Dl-Tetrahydropalmatine hydrochloride6024-85-739 % similar o-Methoxy-N,α-dimethylphenethylamine hydrochloride5588-10-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

L-Valine benzyl ester hydrochloride2462-34-2 Benzoylcholine chloride2964-09-2 (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-7

Elsewhere

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