2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol

C11H23NO3 — CID 66037888

IUPAC2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)C1CCCCCN1
InChIInChI=1S/C11H23NO3/c1-11(13,10(14-2)15-3)9-7-5-4-6-8-12-9/h9-10,12-13H,4-8H2,1-3H3
InChIKeyAUFCJSLXIWEIMZ-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.89
Rot. Bonds4

About 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol

2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol (PubChem CID 66037888) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol.

Molecular Properties

Compound Name2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol
PubChem CID66037888
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)C1CCCCCN1
InChIInChI=1S/C11H23NO3/c1-11(13,10(14-2)15-3)9-7-5-4-6-8-12-9/h9-10,12-13H,4-8H2,1-3H3
InChIKeyAUFCJSLXIWEIMZ-UHFFFAOYSA-N
XLogP0.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.89
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 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol?
The IUPAC name of 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol (CID 66037888) is 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol.
What is the SMILES notation for 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol?
The canonical SMILES for 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol is COC(OC)C(C)(O)C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol?
The InChIKey is AUFCJSLXIWEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-11(13,10(14-2)15-3)9-7-5-4-6-8-12-9/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol?
2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol has a molecular weight of 217.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol is sourced from PubChem (CID 66037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).