6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol

C10H21NO3 — CID 126981827

IUPAC6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol
SMILESCCC(C)(CN)C1(O)COCCOC1
InChIInChI=1S/C10H21NO3/c1-3-9(2,6-11)10(12)7-13-4-5-14-8-10/h12H,3-8,11H2,1-2H3
InChIKeyVIYJKIGLXGNSIZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP0.14
Rot. Bonds3

About 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol

6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol (PubChem CID 126981827) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol
PubChem CID126981827
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol
SMILESCCC(C)(CN)C1(O)COCCOC1
InChIInChI=1S/C10H21NO3/c1-3-9(2,6-11)10(12)7-13-4-5-14-8-10/h12H,3-8,11H2,1-2H3
InChIKeyVIYJKIGLXGNSIZ-UHFFFAOYSA-N
XLogP0.14
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol?
The IUPAC name of 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol (CID 126981827) is 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol?
The canonical SMILES for 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol is CCC(C)(CN)C1(O)COCCOC1.
What is the InChIKey of 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol?
The InChIKey is VIYJKIGLXGNSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-3-9(2,6-11)10(12)7-13-4-5-14-8-10/h12H,3-8,11H2,1-2H3.
What are the key properties of 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol?
6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol has a molecular weight of 203.28 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-methylbutan-2-yl)-1,4-dioxepan-6-ol is sourced from PubChem (CID 126981827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).