1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one

C13H26N2O — CID 146427646

IUPAC1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one
SMILESCNC(CC(C)(C)C)N1CCCCCC1=O
InChIInChI=1S/C13H26N2O/c1-13(2,3)10-11(14-4)15-9-7-5-6-8-12(15)16/h11,14H,5-10H2,1-4H3
InChIKeyVDACHGKBFWFKQX-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.37
Rot. Bonds3

About 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one

1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one (PubChem CID 146427646) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one
PubChem CID146427646
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one
SMILESCNC(CC(C)(C)C)N1CCCCCC1=O
InChIInChI=1S/C13H26N2O/c1-13(2,3)10-11(14-4)15-9-7-5-6-8-12(15)16/h11,14H,5-10H2,1-4H3
InChIKeyVDACHGKBFWFKQX-UHFFFAOYSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one?
The IUPAC name of 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one (CID 146427646) is 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one.
What is the SMILES notation for 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one?
The canonical SMILES for 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one is CNC(CC(C)(C)C)N1CCCCCC1=O.
What is the InChIKey of 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one?
The InChIKey is VDACHGKBFWFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2,3)10-11(14-4)15-9-7-5-6-8-12(15)16/h11,14H,5-10H2,1-4H3.
What are the key properties of 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one?
1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one has a molecular weight of 226.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1-(methylamino)butyl]azepan-2-one is sourced from PubChem (CID 146427646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).