1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one

C13H25NO2 — CID 79560522

IUPAC1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC(C)(C)O
InChIInChI=1S/C13H25NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h12,16H,4-10H2,1-3H3
InChIKeyZMWLFCQSOKOVOF-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.98
Rot. Bonds4

About 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one

1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one (PubChem CID 79560522) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
PubChem CID79560522
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CC(C)(C)O
InChIInChI=1S/C13H25NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h12,16H,4-10H2,1-3H3
InChIKeyZMWLFCQSOKOVOF-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-3-[2-(2-oxopropyl)piperidin-1-yl]propanoate
CID 79624007
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methylpropan-2-ol
CID 114338998
1-(1-prop-2-ynylazepan-2-yl)propan-2-one
CID 79560607
1-[1-(2-hydroxy-2-methylpropyl)piperidin-2-yl]ethanone
CID 63844987
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
1-[1-(2-methylpropyl)piperidin-2-yl]propan-2-one
CID 79537849
1-[1-[(1-hydroxycyclohexyl)methyl]piperidin-2-yl]propan-2-one
CID 79536181
1-[1-[(1-hydroxycyclohexyl)methyl]azepan-2-yl]propan-2-one
CID 79559850
1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one
CID 82851054
1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819
1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
CID 114525397
1-[1-(2-morpholin-4-ylethyl)azepan-2-yl]propan-2-one
CID 79560854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one (CID 79560522) is 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CC(C)(C)O.
What is the InChIKey of 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one?
The InChIKey is ZMWLFCQSOKOVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(15)9-12-7-5-4-6-8-14(12)10-13(2,3)16/h12,16H,4-10H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one?
1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one has a molecular weight of 227.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).