3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one

C16H35N3O3 — CID 54001489

IUPAC3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one
SMILESCNC(C(C)=O)C(C)C.CNC(C)C(C)=O.CNCC(C)=O
InChIInChI=1S/C7H15NO.C5H11NO.C4H9NO/c1-5(2)7(8-4)6(3)9;1-4(6-3)5(2)7;1-4(6)3-5-2/h5,7-8H,1-4H3;4,6H,1-3H3;5H,3H2,1-2H3
InChIKeyKLYFDMSBUMRJOC-UHFFFAOYSA-N
MW317.47 g/mol
LogP0.80
Rot. Bonds7

About 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one

3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one (PubChem CID 54001489) has the molecular formula C16H35N3O3 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one
PubChem CID54001489
Molecular FormulaC16H35N3O3
Molecular Weight317.47 g/mol
Exact Mass317.27
IUPAC Name3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one
SMILESCNC(C(C)=O)C(C)C.CNC(C)C(C)=O.CNCC(C)=O
InChIInChI=1S/C7H15NO.C5H11NO.C4H9NO/c1-5(2)7(8-4)6(3)9;1-4(6-3)5(2)7;1-4(6)3-5-2/h5,7-8H,1-4H3;4,6H,1-3H3;5H,3H2,1-2H3
InChIKeyKLYFDMSBUMRJOC-UHFFFAOYSA-N
XLogP0.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one?
The IUPAC name of 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one (CID 54001489) is 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one.
What is the SMILES notation for 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one?
The canonical SMILES for 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one is CNC(C(C)=O)C(C)C.CNC(C)C(C)=O.CNCC(C)=O.
What is the InChIKey of 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one?
The InChIKey is KLYFDMSBUMRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C5H11NO.C4H9NO/c1-5(2)7(8-4)6(3)9;1-4(6-3)5(2)7;1-4(6)3-5-2/h5,7-8H,1-4H3;4,6H,1-3H3;5H,3H2,1-2H3.
What are the key properties of 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one?
3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one has a molecular weight of 317.47 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)butan-2-one;1-(methylamino)propan-2-one;4-methyl-3-(methylamino)pentan-2-one is sourced from PubChem (CID 54001489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).