Structural Complex
Chemical ID: A1J7C
IUPAC Name: 4-methylbenzene-1,3-diamine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C7 H10 N2
Molecular weight: 122.168
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 0
Heavy Atoms: 9
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-methylbenzene-1,3-diamine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
InChIKey InChI 1.06 VOZKAJLKRJDJLL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(N)cc1N
SMILES CACTVS 3.385 Cc1ccc(N)cc1N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)N
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