3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one

C12H24N2O2 — CID 65050639

IUPAC3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one
SMILESCCC(CC)(CN)OC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-3-12(4-2,9-13)16-10-7-5-6-8-14-11(10)15/h10H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyMHGUIZZPYGVYMI-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.19
Rot. Bonds5

About 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one

3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one (PubChem CID 65050639) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one
PubChem CID65050639
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one
SMILESCCC(CC)(CN)OC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-3-12(4-2,9-13)16-10-7-5-6-8-14-11(10)15/h10H,3-9,13H2,1-2H3,(H,14,15)
InChIKeyMHGUIZZPYGVYMI-UHFFFAOYSA-N
XLogP1.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one?
The IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one (CID 65050639) is 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one?
The canonical SMILES for 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one is CCC(CC)(CN)OC1CCCCNC1=O.
What is the InChIKey of 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one?
The InChIKey is MHGUIZZPYGVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-12(4-2,9-13)16-10-7-5-6-8-14-11(10)15/h10H,3-9,13H2,1-2H3,(H,14,15).
What are the key properties of 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one?
3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pentan-3-yloxy]azepan-2-one is sourced from PubChem (CID 65050639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).