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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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0
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Rotatable bonds
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1
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Topological polar surface area
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3.24
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Molecular weight
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191.15
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XLogP
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1.8
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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C[N+]1(C)CCN(CC1)c1ccccc1
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Isomeric SMILES
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C[N+]1(C)CCN(CC1)c1ccccc1
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InChI
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InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1
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InChI Key
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MKGIQRNAGSSHRV-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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