4-(azepan-1-yl)-3,3-dimethylbutan-2-one

C12H23NO — CID 59854594

IUPAC4-(azepan-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN1CCCCCC1
InChIInChI=1S/C12H23NO/c1-11(14)12(2,3)10-13-8-6-4-5-7-9-13/h4-10H2,1-3H3
InChIKeyXFHCJDMUWGHVGH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds3

About 4-(azepan-1-yl)-3,3-dimethylbutan-2-one

4-(azepan-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 59854594) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-3,3-dimethylbutan-2-one
PubChem CID59854594
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(azepan-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN1CCCCCC1
InChIInChI=1S/C12H23NO/c1-11(14)12(2,3)10-13-8-6-4-5-7-9-13/h4-10H2,1-3H3
InChIKeyXFHCJDMUWGHVGH-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(8-azaspiro[4.5]decan-8-yl)-3,3-dimethylbutan-2-one
CID 66452950
3-(azocan-1-yl)-2,2-dimethylpropanehydrazide
CID 79627677
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
4-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 66453593
4-(3-ethylpiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 66453803
3-(azocan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 63196246
1-(2,2-dimethylpropyl)azocane
CID 131007399
2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 82043040
1-(2,2-dimethylpropyl)piperidine;ethane
CID 162156975
2-methyl-2-(piperidin-1-ylmethyl)butanamide
CID 67635187
(2-phosphono-1-piperidin-1-ylpropan-2-yl)phosphonic acid
CID 57189331
2-methyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 62270634

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 4-(azepan-1-yl)-3,3-dimethylbutan-2-one (CID 59854594) is 4-(azepan-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-(azepan-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-(azepan-1-yl)-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)CN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is XFHCJDMUWGHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(14)12(2,3)10-13-8-6-4-5-7-9-13/h4-10H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-3,3-dimethylbutan-2-one?
4-(azepan-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59854594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).