4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol

C9H21NO3 — CID 66089423

IUPAC4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol
SMILESCOC(CNCC(C)CCO)OC
InChIInChI=1S/C9H21NO3/c1-8(4-5-11)6-10-7-9(12-2)13-3/h8-11H,4-7H2,1-3H3
InChIKeyKNQHCEBCXVMIDK-UHFFFAOYSA-N
MW191.27 g/mol
LogP0.21
Rot. Bonds8

About 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol

4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol (PubChem CID 66089423) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol
PubChem CID66089423
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol
SMILESCOC(CNCC(C)CCO)OC
InChIInChI=1S/C9H21NO3/c1-8(4-5-11)6-10-7-9(12-2)13-3/h8-11H,4-7H2,1-3H3
InChIKeyKNQHCEBCXVMIDK-UHFFFAOYSA-N
XLogP0.21
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol?
The IUPAC name of 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol (CID 66089423) is 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol?
The canonical SMILES for 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol is COC(CNCC(C)CCO)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol?
The InChIKey is KNQHCEBCXVMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-8(4-5-11)6-10-7-9(12-2)13-3/h8-11H,4-7H2,1-3H3.
What are the key properties of 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol?
4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol has a molecular weight of 191.27 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 66089423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).