1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol

C13H27NO2 — CID 114338998

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol
SMILESCC(O)CC1CCCCCN1CC(C)(C)O
InChIInChI=1S/C13H27NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h11-12,15-16H,4-10H2,1-3H3
InChIKeyLKHYCTSTUACGIE-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.77
Rot. Bonds4

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol (PubChem CID 114338998) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol
PubChem CID114338998
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol
SMILESCC(O)CC1CCCCCN1CC(C)(C)O
InChIInChI=1S/C13H27NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h11-12,15-16H,4-10H2,1-3H3
InChIKeyLKHYCTSTUACGIE-UHFFFAOYSA-N
XLogP1.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylbutan-2-ol
CID 114338264
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
1-(1-ethylpiperidin-2-yl)propan-2-ol
CID 21153789
1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
CID 79560522
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-2-ol
CID 82503310
1-[1-(cyclobutylmethyl)azepan-2-yl]propan-2-ol
CID 114338898
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
1-[1-[2-(dimethylamino)ethyl]azepan-2-yl]propan-2-ol
CID 114338880
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338111
1-[1-(cyclobutylmethyl)piperidin-2-yl]propan-2-ol
CID 114338188
1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-2-ol
CID 114337983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol (CID 114338998) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol is CC(O)CC1CCCCCN1CC(C)(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol?
The InChIKey is LKHYCTSTUACGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h11-12,15-16H,4-10H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol has a molecular weight of 229.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 114338998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).