potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride

C11H18KN3O2 — CID 173189588

IUPACpotassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride
SMILESO=[N+]([O-])CCNCCNCc1ccccc1.[H-].[K+]
InChIInChI=1S/C11H17N3O2.K.H/c15-14(16)9-8-12-6-7-13-10-11-4-2-1-3-5-11;;/h1-5,12-13H,6-10H2;;/q;+1;-1
InChIKeyGLSSUZWRJKBHGF-UHFFFAOYSA-N
MW263.38 g/mol
LogP-2.24
Rot. Bonds8

About potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride

potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride (PubChem CID 173189588) has the molecular formula C11H18KN3O2 and a molecular weight of 263.38 g/mol. Its IUPAC name is potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride.

Molecular Properties

Compound Namepotassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride
PubChem CID173189588
Molecular FormulaC11H18KN3O2
Molecular Weight263.38 g/mol
Exact Mass263.10
IUPAC Namepotassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride
SMILESO=[N+]([O-])CCNCCNCc1ccccc1.[H-].[K+]
InChIInChI=1S/C11H17N3O2.K.H/c15-14(16)9-8-12-6-7-13-10-11-4-2-1-3-5-11;;/h1-5,12-13H,6-10H2;;/q;+1;-1
InChIKeyGLSSUZWRJKBHGF-UHFFFAOYSA-N
XLogP-2.24
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 123491626
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CID 67649302
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
CID 90351733
CID 90351733
(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium
CID 177444351
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130

Frequently Asked Questions

What is the IUPAC name of potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride?
The IUPAC name of potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride (CID 173189588) is potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride.
What is the SMILES notation for potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride?
The canonical SMILES for potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride is O=[N+]([O-])CCNCCNCc1ccccc1.[H-].[K+].
What is the InChIKey of potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride?
The InChIKey is GLSSUZWRJKBHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.K.H/c15-14(16)9-8-12-6-7-13-10-11-4-2-1-3-5-11;;/h1-5,12-13H,6-10H2;;/q;+1;-1.
What are the key properties of potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride?
potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride has a molecular weight of 263.38 g/mol, XLogP of -2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride is sourced from PubChem (CID 173189588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).