3-amino-1-(azepan-1-yl)-3-methylbutan-1-one

C11H22N2O — CID 64685112

IUPAC3-amino-1-(azepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O/c1-11(2,12)9-10(14)13-7-5-3-4-6-8-13/h3-9,12H2,1-2H3
InChIKeyKQWQNGNYFZVEJZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.52
Rot. Bonds2

About 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one

3-amino-1-(azepan-1-yl)-3-methylbutan-1-one (PubChem CID 64685112) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(azepan-1-yl)-3-methylbutan-1-one
PubChem CID64685112
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-amino-1-(azepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O/c1-11(2,12)9-10(14)13-7-5-3-4-6-8-13/h3-9,12H2,1-2H3
InChIKeyKQWQNGNYFZVEJZ-UHFFFAOYSA-N
XLogP1.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one (CID 64685112) is 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one is CC(C)(N)CC(=O)N1CCCCCC1.
What is the InChIKey of 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one?
The InChIKey is KQWQNGNYFZVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,12)9-10(14)13-7-5-3-4-6-8-13/h3-9,12H2,1-2H3.
What are the key properties of 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one?
3-amino-1-(azepan-1-yl)-3-methylbutan-1-one has a molecular weight of 198.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(azepan-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 64685112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).