N-METHYL-1-NITRO-N-((TETRAHYDROFURAN-3-YL)METHYL)BUT-1-EN-2-AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KDOXWAHLCMINAW-JXMROGBWSA-N
Smiles CC\C(=C/[N+](=O)[O-])\N(C)CC1CCOC1
InChI
InChI=1S/C10H18N2O3/c1-3-10(7-12(13)14)11(2)6-9-4-5-15-8-9/h7,9H,3-6,8H2,1-2H3/b10-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18N2O3
Molecular Weight 214.26
AlogP 0.84
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 58.29
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2229748
PubChem 52952140
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