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

C9H19NO2 — CID 116574428

IUPAC3-(aminomethyl)-1-ethoxyhexan-2-one
SMILESCCCC(CN)C(=O)COCC
InChIInChI=1S/C9H19NO2/c1-3-5-8(6-10)9(11)7-12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyLMWDTNVSBMQVID-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.97
Rot. Bonds7

About 3-(aminomethyl)-1-ethoxyhexan-2-one

3-(aminomethyl)-1-ethoxyhexan-2-one (PubChem CID 116574428) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(aminomethyl)-1-ethoxyhexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-ethoxyhexan-2-one
PubChem CID116574428
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-(aminomethyl)-1-ethoxyhexan-2-one
SMILESCCCC(CN)C(=O)COCC
InChIInChI=1S/C9H19NO2/c1-3-5-8(6-10)9(11)7-12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyLMWDTNVSBMQVID-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 3-(aminomethyl)-1-ethoxyhexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-ethoxyhexan-2-one (CID 116574428) is 3-(aminomethyl)-1-ethoxyhexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-ethoxyhexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-ethoxyhexan-2-one is CCCC(CN)C(=O)COCC.
What is the InChIKey of 3-(aminomethyl)-1-ethoxyhexan-2-one?
The InChIKey is LMWDTNVSBMQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-8(6-10)9(11)7-12-4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-ethoxyhexan-2-one?
3-(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 3-(aminomethyl)-1-ethoxyhexan-2-one is sourced from PubChem (CID 116574428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).