N3D

N-methylpropane-1,3-diamine

Created:	2008-12-15
Last modified:	2011-06-04

Find Related PDB Entry
14 entries where N3D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	0

2D diagram of N3D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-methylpropane-1,3-diamine
Systematic Name (OpenEye OEToolkits)	N-methylpropane-1,3-diamine
Formula	C₄ H₁₂ N₂
Molecular Weight	88.151
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	NCCCNC
SMILES	CACTVS	3.341	CNCCCN
SMILES	OpenEye OEToolkits	1.5.0	CNCCCN
Canonical SMILES	CACTVS	3.341	CNCCCN
Canonical SMILES	OpenEye OEToolkits	1.5.0	CNCCCN
InChI	InChI	1.03	InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
InChIKey	InChI	1.03	QHJABUZHRJTCAR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	80511
ChEMBL	CHEMBL174165
CCDC/CSD	FODZOO

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.