ISDA: 5CS6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K82

IUPAC Name: 1-(3-chloro-4-propoxyphenyl)methanamine

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: C10 H14 Cl N O

Molecular weight: 199.677

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(3-chloro-4-propoxyphenyl)methanamine
OpenEye OEToolkits	1.9.2	(3-chloranyl-4-propoxy-phenyl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN)ccc1OCCC
InChI	InChI	1.03	InChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6H,2,5,7,12H2,1H3
InChIKey	InChI	1.03	BVPLWEHIQIGKSU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(CN)cc1Cl
SMILES	CACTVS	3.385	CCCOc1ccc(CN)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCOc1ccc(cc1Cl)CN
SMILES	OpenEye OEToolkits	1.9.2	CCCOc1ccc(cc1Cl)CN

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4117893
PubChem	12224367