3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one

C12H24N2O2 — CID 106146876

IUPAC3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one
SMILESCC(C)(CCO)CNC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-12(2,6-8-15)9-14-10-5-3-4-7-13-11(10)16/h10,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyZMZHWKKPQGIFHC-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.65
Rot. Bonds5

About 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one

3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one (PubChem CID 106146876) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one
PubChem CID106146876
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one
SMILESCC(C)(CCO)CNC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-12(2,6-8-15)9-14-10-5-3-4-7-13-11(10)16/h10,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyZMZHWKKPQGIFHC-UHFFFAOYSA-N
XLogP0.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethyl-2-hydroxybutyl)amino]azepan-2-one
CID 65111880
3-[(1-hydroxy-2-methylpropan-2-yl)amino]azepan-2-one
CID 43416486
3-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrrolidine-2,5-dione
CID 106146606
3-[(2-ethyl-2-hydroxybutyl)amino]piperidin-2-one
CID 114493018
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one
CID 107865414
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-(cyclobutylmethylamino)azepan-2-one
CID 43275345
3-(2-ethylbutylamino)azepan-2-one
CID 43688006
3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
CID 102905290
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
3-[(2-methylcyclohexyl)methylamino]azepan-2-one
CID 55013270
3-amino-2,2-dimethyl-N-(2-oxoazepan-3-yl)propanamide
CID 81490080

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one?
The IUPAC name of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one (CID 106146876) is 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one.
What is the SMILES notation for 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one?
The canonical SMILES for 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one is CC(C)(CCO)CNC1CCCCNC1=O.
What is the InChIKey of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one?
The InChIKey is ZMZHWKKPQGIFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,6-8-15)9-14-10-5-3-4-7-13-11(10)16/h10,14-15H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one?
3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one is sourced from PubChem (CID 106146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).