4-(aminomethyl)-1-ethoxyhexan-2-one

C9H19NO2 — CID 116596165

IUPAC4-(aminomethyl)-1-ethoxyhexan-2-one
SMILESCCOCC(=O)CC(CC)CN
InChIInChI=1S/C9H19NO2/c1-3-8(6-10)5-9(11)7-12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyUBKRHZYBNMNYQY-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.97
Rot. Bonds7

About 4-(aminomethyl)-1-ethoxyhexan-2-one

4-(aminomethyl)-1-ethoxyhexan-2-one (PubChem CID 116596165) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-(aminomethyl)-1-ethoxyhexan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-ethoxyhexan-2-one
PubChem CID116596165
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name4-(aminomethyl)-1-ethoxyhexan-2-one
SMILESCCOCC(=O)CC(CC)CN
InChIInChI=1S/C9H19NO2/c1-3-8(6-10)5-9(11)7-12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyUBKRHZYBNMNYQY-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-ethoxyhexan-2-one?
The IUPAC name of 4-(aminomethyl)-1-ethoxyhexan-2-one (CID 116596165) is 4-(aminomethyl)-1-ethoxyhexan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-ethoxyhexan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-ethoxyhexan-2-one is CCOCC(=O)CC(CC)CN.
What is the InChIKey of 4-(aminomethyl)-1-ethoxyhexan-2-one?
The InChIKey is UBKRHZYBNMNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-8(6-10)5-9(11)7-12-4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-ethoxyhexan-2-one?
4-(aminomethyl)-1-ethoxyhexan-2-one has a molecular weight of 173.26 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-ethoxyhexan-2-one is sourced from PubChem (CID 116596165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).