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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Related Compounds

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CID 57290446
2,2,3-trimethyl-3-piperidin-1-ylbutan-1-ol
CID 20714163
2-(azocan-1-yl)-2-methylbutan-1-amine
CID 43211839
1,6-ditert-butyl-1,6-diazacycloundecane
CID 90712737
1-tert-butylazepane;1-tert-butylpiperidine
CID 158450868
1-(2,5-dimethyl-5-pyrrolidin-1-ylhexan-2-yl)piperidine
CID 155467667
1-(3-methylheptan-3-yl)piperidine
CID 154999026
1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane
CID 160950375
3-(azepan-1-yl)-3-methylhexanoic acid
CID 64527906
(NE)-N-(4-methyl-4-piperidin-1-ylhexan-3-ylidene)hydroxylamine
CID 134933443
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbutan-1-ol
CID 104549673
2-(2-azaspiro[3.5]nonan-2-yl)-2-methylbutan-1-ol
CID 104549693

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).