ISDA: 4FUF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8UP

IUPAC Name: 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ccccc2c1

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H17 Br N2 O2

Molecular weight: 337.212

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	8-(3-bromanylpropoxy)-7-methoxy-naphthalene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
InChI	InChI	1.03	InChI=1S/C15H17BrN2O2/c1-19-13-6-5-10-3-4-11(15(17)18)9-12(10)14(13)20-8-2-7-16/h3-6,9H,2,7-8H2,1H3,(H3,17,18)
InChIKey	InChI	1.03	IQSSJVGPYCFBSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2ccc(cc2c1OCCCBr)C(N)=N
SMILES	CACTVS	3.370	COc1ccc2ccc(cc2c1OCCCBr)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2ccc(c(c2c1)OCCCBr)OC)\N
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2ccc(cc2c1OCCCBr)C(=N)N

Chemical Database Mapping