ISDA: 4UCP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9X3

IUPAC Name: N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCOCC2)cc1

InChI: InChI=1S/C11H15NO/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5H,6-10H2

InChI Key: GVWBJJLCTWNTRU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H20 N2 O

Molecular weight: 220.311

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
OpenEye OEToolkits	1.7.6	N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O2CCN(Cc1cc(ccc1)CNC)CC2
InChI	InChI	1.03	InChI=1S/C13H20N2O/c1-14-10-12-3-2-4-13(9-12)11-15-5-7-16-8-6-15/h2-4,9,14H,5-8,10-11H2,1H3
InChIKey	InChI	1.03	JZMYRFZAMCXUIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1cccc(CN2CCOCC2)c1
SMILES	CACTVS	3.385	CNCc1cccc(CN2CCOCC2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CNCc1cccc(c1)CN2CCOCC2
SMILES	OpenEye OEToolkits	1.7.6	CNCc1cccc(c1)CN2CCOCC2

Chemical Database Mapping