4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide

C12H27N3O — CID 79386755

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(CC)CC(C)(C)O
InChIInChI=1S/C12H27N3O/c1-6-15(9-12(4,5)16)8-7-11(2,3)10(13)14/h16H,6-9H2,1-5H3,(H3,13,14)
InChIKeyNDVFHAAVAKOXFR-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.43
Rot. Bonds7

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide (PubChem CID 79386755) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide
PubChem CID79386755
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(CC)CC(C)(C)O
InChIInChI=1S/C12H27N3O/c1-6-15(9-12(4,5)16)8-7-11(2,3)10(13)14/h16H,6-9H2,1-5H3,(H3,13,14)
InChIKeyNDVFHAAVAKOXFR-UHFFFAOYSA-N
XLogP1.43
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.43
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 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide (CID 79386755) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN(CC)CC(C)(C)O.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide?
The InChIKey is NDVFHAAVAKOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-6-15(9-12(4,5)16)8-7-11(2,3)10(13)14/h16H,6-9H2,1-5H3,(H3,13,14).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide has a molecular weight of 229.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 79386755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).