1-(2-aminoethoxy)-5-methylhexan-2-one

C9H19NO2 — CID 116590814

IUPAC1-(2-aminoethoxy)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)COCCN
InChIInChI=1S/C9H19NO2/c1-8(2)3-4-9(11)7-12-6-5-10/h8H,3-7,10H2,1-2H3
InChIKeyCOFHVXSBJGBMSS-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.97
Rot. Bonds7

About 1-(2-aminoethoxy)-5-methylhexan-2-one

1-(2-aminoethoxy)-5-methylhexan-2-one (PubChem CID 116590814) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-5-methylhexan-2-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-5-methylhexan-2-one
PubChem CID116590814
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1-(2-aminoethoxy)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)COCCN
InChIInChI=1S/C9H19NO2/c1-8(2)3-4-9(11)7-12-6-5-10/h8H,3-7,10H2,1-2H3
InChIKeyCOFHVXSBJGBMSS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

l-Leucinylmethoxymethane
CID 129844194
(3S)-3-amino-1-ethoxy-5-methylhexan-2-one
CID 57042231
1-(2-Aminoethoxy)-5,5-dimethylhexan-2-one
CID 58408838
1-(2-Aminoethoxy)-3,4,4-trimethylpentan-2-one
CID 58408913
1-(2-Aminoethoxy)-4,4-dimethylpentan-2-one
CID 58409058
(3S)-3-(2-aminoethoxy)-5-methylhexan-2-one
CID 88370702
4-(2-Aminoethoxy)-2-ethoxy-4-methylhexan-3-one
CID 89102157
6-Amino-1-butoxy-4-methylhexan-2-one
CID 89258981
1-[2-(2-Aminoethoxy)ethoxy]-4-methylhexan-2-one
CID 123252218
1-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]-3-ethylheptan-2-one
CID 131967062
1-Amino-5-methyl-1-propoxyhexan-2-one
CID 140983394
(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one
CID 160839342

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)-5-methylhexan-2-one?
The IUPAC name of 1-(2-aminoethoxy)-5-methylhexan-2-one (CID 116590814) is 1-(2-aminoethoxy)-5-methylhexan-2-one.
What is the SMILES notation for 1-(2-aminoethoxy)-5-methylhexan-2-one?
The canonical SMILES for 1-(2-aminoethoxy)-5-methylhexan-2-one is CC(C)CCC(=O)COCCN.
What is the InChIKey of 1-(2-aminoethoxy)-5-methylhexan-2-one?
The InChIKey is COFHVXSBJGBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-8(2)3-4-9(11)7-12-6-5-10/h8H,3-7,10H2,1-2H3.
What are the key properties of 1-(2-aminoethoxy)-5-methylhexan-2-one?
1-(2-aminoethoxy)-5-methylhexan-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 1-(2-aminoethoxy)-5-methylhexan-2-one is sourced from PubChem (CID 116590814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).