4-methylperoxybut-1-en-2-amine

C5H11NO2 — CID 89269322

IUPAC4-methylperoxybut-1-en-2-amine
SMILESC=C(N)CCOOC
InChIInChI=1S/C5H11NO2/c1-5(6)3-4-8-7-2/h1,3-4,6H2,2H3
InChIKeyASRKLXYPZYXKPF-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.43
Rot. Bonds4

About 4-methylperoxybut-1-en-2-amine

4-methylperoxybut-1-en-2-amine (PubChem CID 89269322) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 4-methylperoxybut-1-en-2-amine.

Molecular Properties

Compound Name4-methylperoxybut-1-en-2-amine
PubChem CID89269322
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name4-methylperoxybut-1-en-2-amine
SMILESC=C(N)CCOOC
InChIInChI=1S/C5H11NO2/c1-5(6)3-4-8-7-2/h1,3-4,6H2,2H3
InChIKeyASRKLXYPZYXKPF-UHFFFAOYSA-N
XLogP0.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylidene-4-methylperoxybutanoate
CID 59930840
4-methylperoxybutan-2-one
CID 20686661
methyl 18-aminononadec-18-enoate
CID 178062071
1-N,1-N-dimethylbut-3-ene-1,3-diamine
CID 143041369
3-methylperoxy-1-pyrrolidin-1-ylpropan-1-one
CID 88902990
ethane;hept-1-en-2-amine
CID 143133065
7-methylperoxyheptanoic acid
CID 156663911
2-methylperoxyethyl(propyl)silane;octadecanamide
CID 175093448
5-methylhex-1-en-2-amine;molecular hydrogen
CID 142092760
methyl 4-amino-4-methyl-7-methylperoxyheptanoate
CID 20713606
1-methoxy-2-methylperoxyethane;methylperoxysilane
CID 174793028
dodec-11-ene-1,11-diamine
CID 88786698

Frequently Asked Questions

What is the IUPAC name of 4-methylperoxybut-1-en-2-amine?
The IUPAC name of 4-methylperoxybut-1-en-2-amine (CID 89269322) is 4-methylperoxybut-1-en-2-amine.
What is the SMILES notation for 4-methylperoxybut-1-en-2-amine?
The canonical SMILES for 4-methylperoxybut-1-en-2-amine is C=C(N)CCOOC.
What is the InChIKey of 4-methylperoxybut-1-en-2-amine?
The InChIKey is ASRKLXYPZYXKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-5(6)3-4-8-7-2/h1,3-4,6H2,2H3.
What are the key properties of 4-methylperoxybut-1-en-2-amine?
4-methylperoxybut-1-en-2-amine has a molecular weight of 117.15 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybut-1-en-2-amine is sourced from PubChem (CID 89269322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).