(3S)-3-(methylamino)hexan-2-one

C7H15NO — CID 59960219

IUPAC(3S)-3-(methylamino)hexan-2-one
SMILESCCC[C@H](NC)C(C)=O
InChIInChI=1S/C7H15NO/c1-4-5-7(8-3)6(2)9/h7-8H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyAJIJHIJNLPIHJQ-ZETCQYMHSA-N
MW129.20 g/mol
LogP0.96
Rot. Bonds4

About (3S)-3-(methylamino)hexan-2-one

(3S)-3-(methylamino)hexan-2-one (PubChem CID 59960219) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (3S)-3-(methylamino)hexan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)hexan-2-one
PubChem CID59960219
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(3S)-3-(methylamino)hexan-2-one
SMILESCCC[C@H](NC)C(C)=O
InChIInChI=1S/C7H15NO/c1-4-5-7(8-3)6(2)9/h7-8H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyAJIJHIJNLPIHJQ-ZETCQYMHSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)hexan-2-one?
The IUPAC name of (3S)-3-(methylamino)hexan-2-one (CID 59960219) is (3S)-3-(methylamino)hexan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)hexan-2-one?
The canonical SMILES for (3S)-3-(methylamino)hexan-2-one is CCC[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)hexan-2-one?
The InChIKey is AJIJHIJNLPIHJQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NO/c1-4-5-7(8-3)6(2)9/h7-8H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-(methylamino)hexan-2-one?
(3S)-3-(methylamino)hexan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)hexan-2-one is sourced from PubChem (CID 59960219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).