ISDA: 7B8X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U3K

IUPAC Name: ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNCc2ccco2)cc1

InChI: InChI=1S/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2

InChI Key: WDTGNYDDCJERKR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N O

Molecular weight: 215.291

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKey	InChI	1.03	PLXKOSIEYNAHBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1oc(C)cc1)Cc2ccccc2
SMILES	CACTVS	3.385	CN(Cc1oc(C)cc1)Cc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)CN(C)Cc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)CN(C)Cc2ccccc2

Chemical Database Mapping

Database	Reference ID
PubChem	782822
ZINC	ZINC000000278104