ISDA: 8OHK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VOB

IUPAC Name: N,N-diethyl-2-(4-nitrophenoxy)ethan-1-amine

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: C12 H18 N2 O3

Molecular weight: 238.283

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N,N-diethyl-2-(4-nitrophenoxy)ethan-1-amine
OpenEye OEToolkits	3.1.0.0	~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(OCCN(CC)CC)cc1
InChI	InChI	1.06	InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKey	InChI	1.06	ZLZZAXUKBHFTHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCOc1ccc(cc1)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCOc1ccc(cc1)[N+](=O)[O-]

Chemical Database Mapping