3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide

C9H21N3O — CID 79387749

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-4-12(6-5-8(10)11)7-9(2,3)13/h13H,4-7H2,1-3H3,(H3,10,11)
InChIKeyATOVWZZFHHOQBC-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.41
Rot. Bonds6

About 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide

3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide (PubChem CID 79387749) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
PubChem CID79387749
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-4-12(6-5-8(10)11)7-9(2,3)13/h13H,4-7H2,1-3H3,(H3,10,11)
InChIKeyATOVWZZFHHOQBC-UHFFFAOYSA-N
XLogP0.41
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.41
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-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide (CID 79387749) is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC)CC(C)(C)O.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The InChIKey is ATOVWZZFHHOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-4-12(6-5-8(10)11)7-9(2,3)13/h13H,4-7H2,1-3H3,(H3,10,11).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide has a molecular weight of 187.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 79387749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).