Structural Complex
Chemical ID: O8U
IUPAC Name: 4-methoxyaniline
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 H9 N O
Molecular weight: 123.152
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 9
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-methoxyaniline
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKey InChI 1.06 BHAAPTBBJKJZER-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(N)cc1
SMILES CACTVS 3.385 COc1ccc(N)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL295652
PubChem 7732
ChEBI CHEBI:82388
SureChEMBL 5097
HMDB HMDB0029300
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