3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide

C9H21N3O — CID 79387657

IUPAC3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-7(5-8(10)11)12(4)6-9(2,3)13/h7,13H,5-6H2,1-4H3,(H3,10,11)
InChIKeyQDOMIRUKJVVGNH-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.40
Rot. Bonds5

About 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide

3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide (PubChem CID 79387657) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide
PubChem CID79387657
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-7(5-8(10)11)12(4)6-9(2,3)13/h7,13H,5-6H2,1-4H3,(H3,10,11)
InChIKeyQDOMIRUKJVVGNH-UHFFFAOYSA-N
XLogP0.40
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide (CID 79387657) is 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)CC(C)(C)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide?
The InChIKey is QDOMIRUKJVVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-7(5-8(10)11)12(4)6-9(2,3)13/h7,13H,5-6H2,1-4H3,(H3,10,11).
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide?
3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide has a molecular weight of 187.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)-methylamino]butanimidamide is sourced from PubChem (CID 79387657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).