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

C9H21N3O — CID 79386655

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)N(CC)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-5-12(6-9(3,4)13)7(2)8(10)11/h7,13H,5-6H2,1-4H3,(H3,10,11)
InChIKeyIBCAVYOZOSECPL-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.40
Rot. Bonds5

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

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide (PubChem CID 79386655) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
PubChem CID79386655
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)C(C)N(CC)CC(C)(C)O
InChIInChI=1S/C9H21N3O/c1-5-12(6-9(3,4)13)7(2)8(10)11/h7,13H,5-6H2,1-4H3,(H3,10,11)
InChIKeyIBCAVYOZOSECPL-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 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide (CID 79386655) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)C(C)N(CC)CC(C)(C)O.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
The InChIKey is IBCAVYOZOSECPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-5-12(6-9(3,4)13)7(2)8(10)11/h7,13H,5-6H2,1-4H3,(H3,10,11).
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide 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 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 79386655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).