Structural Complex
Chemical ID: A1EPP
IUPAC Name: [3-(cyclopropylmethyl)imidazol-4-yl]methanimine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cn(CC2CC2)cn1
InChI: InChI=1S/C7H10N2/c1-2-7(1)5-9-4-3-8-6-9/h3-4,6-7H,1-2,5H2
InChI Key: BSRRKSSFRABLLB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C8 H11 N3
Molecular weight: 149.193
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 11
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [3-(cyclopropylmethyl)imidazol-4-yl]methanimine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C8H11N3/c9-3-8-4-10-6-11(8)5-7-1-2-7/h3-4,6-7,9H,1-2,5H2/b9-3+
InChIKey InChI 1.06 VVWYJMORADZKTR-YCRREMRBSA-N
SMILES_CANONICAL CACTVS 3.385 N=Cc1cncn1CC2CC2
SMILES CACTVS 3.385 N=Cc1cncn1CC2CC2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [H]/N=C/c1cncn1CC2CC2
SMILES OpenEye OEToolkits 2.0.7 c1c(n(cn1)CC2CC2)C=N
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