2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol

C8H17N3O2 — CID 87376207

IUPAC2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
SMILESCC1CN(CCO)CC(C)N1N=O
InChIInChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3
InChIKeyKTIWEQDVVMNSMO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.05
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol

2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol (PubChem CID 87376207) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
PubChem CID87376207
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
SMILESCC1CN(CCO)CC(C)N1N=O
InChIInChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3
InChIKeyKTIWEQDVVMNSMO-UHFFFAOYSA-N
XLogP0.05
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 67211888
2-(3,5-dimethylpiperidin-1-yl)ethanol
CID 43394133
(2R)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carbaldehyde
CID 153411070
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
4-(3-methylazetidin-1-yl)butan-1-ol
CID 106844124
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanol
CID 84763750
ethane;2-[4-(2-hydroxyethyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone
CID 170569135
2-(3-methylpyrrolidin-1-yl)ethanol
CID 22706983
2-[(3R)-3-methyl-4-(2-methylpropyl)piperazin-1-yl]ethanol
CID 166175492
2-[(2R)-2-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanol
CID 166175485
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanol;ethane
CID 169000293
3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009602

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The IUPAC name of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol (CID 87376207) is 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The canonical SMILES for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol is CC1CN(CCO)CC(C)N1N=O.
What is the InChIKey of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The InChIKey is KTIWEQDVVMNSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol has a molecular weight of 187.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol is sourced from PubChem (CID 87376207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).