N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide

C13H27N3O3 — CID 106101835

IUPACN'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide
SMILESCC(C)(CCCCNCC1(O)CCOC1)C(N)=NO
InChIInChI=1S/C13H27N3O3/c1-12(2,11(14)16-18)5-3-4-7-15-9-13(17)6-8-19-10-13/h15,17-18H,3-10H2,1-2H3,(H2,14,16)
InChIKeyMKCAAYKRXAOFPG-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.67
Rot. Bonds8

About N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide

N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide (PubChem CID 106101835) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide.

Molecular Properties

Compound NameN'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide
PubChem CID106101835
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC NameN'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide
SMILESCC(C)(CCCCNCC1(O)CCOC1)C(N)=NO
InChIInChI=1S/C13H27N3O3/c1-12(2,11(14)16-18)5-3-4-7-15-9-13(17)6-8-19-10-13/h15,17-18H,3-10H2,1-2H3,(H2,14,16)
InChIKeyMKCAAYKRXAOFPG-UHFFFAOYSA-N
XLogP0.67
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide?
The IUPAC name of N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide (CID 106101835) is N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide.
What is the SMILES notation for N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide?
The canonical SMILES for N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide is CC(C)(CCCCNCC1(O)CCOC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide?
The InChIKey is MKCAAYKRXAOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-12(2,11(14)16-18)5-3-4-7-15-9-13(17)6-8-19-10-13/h15,17-18H,3-10H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide?
N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide has a molecular weight of 273.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[(3-hydroxyoxolan-3-yl)methylamino]-2,2-dimethylhexanimidamide is sourced from PubChem (CID 106101835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).