Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9X3 : Summary

Code

9X3

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C13 H20 N2 O

Formal charge

0

Molecular weight

220.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O2CCN(Cc1cc(ccc1)CNC)CC2
SMILES CACTVS 3.385 CNCc1cccc(CN2CCOCC2)c1
SMILES OpenEye OEToolkits 1.7.6 CNCc1cccc(c1)CN2CCOCC2
Canonical SMILES CACTVS 3.385 CNCc1cccc(CN2CCOCC2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCc1cccc(c1)CN2CCOCC2

IUPAC InChI

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

IUPAC InChI key

JZMYRFZAMCXUIF-UHFFFAOYSA-N
9X3

wwPDB Information

Atom count

36 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-04

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned