ISDA: 31RR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KBE

IUPAC Name: 4-~{tert}-butyl-2-(3,4-dihydro-2~{H}-pyrrol-5-ylamino)phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NC2=NCCC2)cc1

InChI: InChI=1S/C10H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6H,4,7-8H2,(H,11,12)

InChI Key: ZTRARGHXCLHSIQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N2 O

Molecular weight: 232.321

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-~{tert}-butyl-2-(3,4-dihydro-2~{H}-pyrrol-5-ylamino)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20N2O/c1-14(2,3)10-6-7-12(17)11(9-10)16-13-5-4-8-15-13/h6-7,9,17H,4-5,8H2,1-3H3,(H,15,16)
InChIKey	InChI	1.06	GRVASJSVFNBINC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(O)c(NC2=NCCC2)c1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(O)c(NC2=NCCC2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(c(c1)NC2=NCCC2)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(c(c1)NC2=NCCC2)O