2-(azepan-1-yl)-2-methylpropane-1,3-diol

C10H21NO2 — CID 104550731

IUPAC2-(azepan-1-yl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)N1CCCCCC1
InChIInChI=1S/C10H21NO2/c1-10(8-12,9-13)11-6-4-2-3-5-7-11/h12-13H,2-9H2,1H3
InChIKeyFWHCFEIYAASTQY-UHFFFAOYSA-N
MW187.28 g/mol
LogP0.61
Rot. Bonds3

About 2-(azepan-1-yl)-2-methylpropane-1,3-diol

2-(azepan-1-yl)-2-methylpropane-1,3-diol (PubChem CID 104550731) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methylpropane-1,3-diol
PubChem CID104550731
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name2-(azepan-1-yl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)N1CCCCCC1
InChIInChI=1S/C10H21NO2/c1-10(8-12,9-13)11-6-4-2-3-5-7-11/h12-13H,2-9H2,1H3
InChIKeyFWHCFEIYAASTQY-UHFFFAOYSA-N
XLogP0.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(azepan-1-yl)-2-methylpropane-1,3-diol (CID 104550731) is 2-(azepan-1-yl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(azepan-1-yl)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(azepan-1-yl)-2-methylpropane-1,3-diol is CC(CO)(CO)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methylpropane-1,3-diol?
The InChIKey is FWHCFEIYAASTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-10(8-12,9-13)11-6-4-2-3-5-7-11/h12-13H,2-9H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-methylpropane-1,3-diol?
2-(azepan-1-yl)-2-methylpropane-1,3-diol has a molecular weight of 187.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 104550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).