4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one

C8H15NO2 — CID 166879219

IUPAC4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one
SMILESCNC(CC(C)=O)C1OC1C
InChIInChI=1S/C8H15NO2/c1-5(10)4-7(9-3)8-6(2)11-8/h6-9H,4H2,1-3H3
InChIKeyACWOPWILMFYIPH-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.34
Rot. Bonds4

About 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one

4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one (PubChem CID 166879219) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one
PubChem CID166879219
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one
SMILESCNC(CC(C)=O)C1OC1C
InChIInChI=1S/C8H15NO2/c1-5(10)4-7(9-3)8-6(2)11-8/h6-9H,4H2,1-3H3
InChIKeyACWOPWILMFYIPH-UHFFFAOYSA-N
XLogP0.34
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid
CID 155198863
4-[(3-methyloxiran-2-yl)amino]pentan-2-one
CID 146340378
methyl 3-(3-methyloxiran-2-yl)butanoate
CID 175497591
N-(1-cyclopropyl-3-oxobutyl)acetamide
CID 13286853
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid
CID 90703682
5-(methylamino)-5-(oxan-4-yl)pentan-2-one
CID 116956247
N-methyl-3-methylidene-1-(2,4,5-trimethyloxolan-3-yl)pentan-1-amine
CID 105005712
4-methyl-5-(methylamino)pentan-2-one
CID 20632141
actinium;4-oxopentan-2-ylazanide
CID 20760022
CID 166448994
CID 166448994
1-(3-methyloxiran-2-yl)oxypropan-2-one
CID 123394854

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one?
The IUPAC name of 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one (CID 166879219) is 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one.
What is the SMILES notation for 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one?
The canonical SMILES for 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one is CNC(CC(C)=O)C1OC1C.
What is the InChIKey of 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one?
The InChIKey is ACWOPWILMFYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5(10)4-7(9-3)8-6(2)11-8/h6-9H,4H2,1-3H3.
What are the key properties of 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one?
4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one is sourced from PubChem (CID 166879219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).