1-(azepan-1-yl)-2,2-dimethylbutan-1-one

C12H23NO — CID 4631423

IUPAC1-(azepan-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H23NO/c1-4-12(2,3)11(14)13-9-7-5-6-8-10-13/h4-10H2,1-3H3
InChIKeyAMFXYKZGVHAPCX-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.83
Rot. Bonds2

About 1-(azepan-1-yl)-2,2-dimethylbutan-1-one

1-(azepan-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 4631423) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2,2-dimethylbutan-1-one
PubChem CID4631423
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(azepan-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H23NO/c1-4-12(2,3)11(14)13-9-7-5-6-8-10-13/h4-10H2,1-3H3
InChIKeyAMFXYKZGVHAPCX-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106
3-bromo-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 58931523
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
4-(2,2-dimethylbutanoyl)piperazine-1-sulfonamide
CID 62677126
1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
CID 126494598
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
CID 62897191
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
CID 63336804

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2,2-dimethylbutan-1-one (CID 4631423) is 1-(azepan-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is AMFXYKZGVHAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-12(2,3)11(14)13-9-7-5-6-8-10-13/h4-10H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2,2-dimethylbutan-1-one?
1-(azepan-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 4631423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).