4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one

C11H23NO3S — CID 106736821

IUPAC4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
SMILESCCC(CC)(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C11H23NO3S/c1-4-11(5-2,9-12)10(13)7-8-16(14,15)6-3/h4-9,12H2,1-3H3
InChIKeyKBXJIZSAYRGSCV-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.15
Rot. Bonds8

About 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one

4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one (PubChem CID 106736821) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
PubChem CID106736821
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
SMILESCCC(CC)(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C11H23NO3S/c1-4-11(5-2,9-12)10(13)7-8-16(14,15)6-3/h4-9,12H2,1-3H3
InChIKeyKBXJIZSAYRGSCV-UHFFFAOYSA-N
XLogP1.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
CID 106487495
3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one
CID 116603712
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
4-(aminomethyl)-4-methyl-1-propylsulfonylhexan-3-one
CID 106736910
2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
CID 106737054
5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
3-(aminomethyl)-3-ethyl-1-propan-2-yloxypentan-2-one
CID 116603764
2-(aminomethyl)-2-ethyl-N-methyl-N-(2-methylsulfonylethyl)butanamide
CID 79850861
2-(aminomethyl)-2-ethyl-N-[2-(ethylsulfamoyl)ethyl]butanamide
CID 103840332
2-(aminomethyl)-2-(2-ethylsulfonylethyl)-4-methylpentanoic acid
CID 106489134
5-(aminomethyl)-1-ethylsulfonylheptan-3-one
CID 106736726
3-(aminomethyl)-1-cyclohexyl-3-ethylpentan-2-one
CID 116603857

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one?
The IUPAC name of 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one (CID 106736821) is 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one.
What is the SMILES notation for 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one?
The canonical SMILES for 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one is CCC(CC)(CN)C(=O)CCS(=O)(=O)CC.
What is the InChIKey of 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one?
The InChIKey is KBXJIZSAYRGSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-11(5-2,9-12)10(13)7-8-16(14,15)6-3/h4-9,12H2,1-3H3.
What are the key properties of 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one?
4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one is sourced from PubChem (CID 106736821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).