Structural Complex
Chemical ID: 51V
IUPAC Name: 2-methylaniline
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
Molecular weight: 107.153
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 8
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-methylaniline
OpenEye OEToolkits 1.9.2 2-methylaniline
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1cc(C)c(cc1)N
InChI InChI 1.03 InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
InChIKey InChI 1.03 RNVCVTLRINQCPJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1N
SMILES CACTVS 3.385 Cc1ccccc1N
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 Cc1ccccc1N
SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1N
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL1381
PubChem 7242
ChEBI CHEBI:66892
SureChEMBL 15789,29441724
HMDB HMDB0041965
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