Structural Complex
Chemical ID: DNH
IUPAC Name: 1R,2R-DIAMINOCYCLOHEXANE
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCCCC1
InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C6 H14 N2
Molecular weight: 114.189
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 8
Systematic name
Program Version Descriptor
ACDLabs 10.04 (1R,2R)-cyclohexane-1,2-diamine
OpenEye OEToolkits 1.5.0 (1R,2R)-cyclohexane-1,2-diamine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 NC1CCCCC1N
SMILES_CANONICAL CACTVS 3.341 N[C@@H]1CCCC[C@H]1N
SMILES CACTVS 3.341 N[CH]1CCCC[CH]1N
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 C1CC[C@H]([C@@H](C1)N)N
SMILES OpenEye OEToolkits 1.5.0 C1CCC(C(C1)N)N
InChI InChI 1.03 InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1
InChIKey InChI 1.03 SSJXIUAHEKJCMH-PHDIDXHHSA-N
Chemical Database Mapping
Database Reference ID
PubChem 43806
ChEBI 228823
ZINC ZINC000038174297
SureChEMBL SCHEMBL73951
Feedback Form
Name
Email
Institute
Feedback