(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one

C10H22N2O — CID 137398984

IUPAC(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one
SMILESCNCCN[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C10H22N2O/c1-8(2)7-10(9(3)13)12-6-5-11-4/h8,10-12H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyHISRHGPUUWPEJH-JTQLQIEISA-N
MW186.30 g/mol
LogP0.80
Rot. Bonds7

About (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one

(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one (PubChem CID 137398984) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one
PubChem CID137398984
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one
SMILESCNCCN[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C10H22N2O/c1-8(2)7-10(9(3)13)12-6-5-11-4/h8,10-12H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyHISRHGPUUWPEJH-JTQLQIEISA-N
XLogP0.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one
CID 59336792
3,5-bis(propylamino)heptane-2,6-dione
CID 21339708
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
2-(hydroxyamino)-4-methylpentanamide
CID 14584858
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
4-hydroxy-N-(5-methyl-2-oxohexan-3-yl)butanamide
CID 170404242
N-(5-methyl-2-oxohexan-3-yl)pentanamide
CID 123525185
N-[5-(ethylamino)-6-oxoheptyl]-2-methyl-6-(methylamino)hexanamide
CID 90364828
3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
CID 143275309
2-[(2-chloroacetyl)amino]-N,4-dimethylpentanamide
CID 43695584

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one?
The IUPAC name of (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one (CID 137398984) is (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one.
What is the SMILES notation for (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one?
The canonical SMILES for (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one is CNCCN[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one?
The InChIKey is HISRHGPUUWPEJH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22N2O/c1-8(2)7-10(9(3)13)12-6-5-11-4/h8,10-12H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one?
(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one has a molecular weight of 186.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one is sourced from PubChem (CID 137398984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).