3-amino-4-iminopentan-2-one;ethane;methanamine

C8H21N3O — CID 143689652

IUPAC3-amino-4-iminopentan-2-one;ethane;methanamine
SMILESCC.CN.[H]/N=C(\C)C(N)C(C)=O
InChIInChI=1S/C5H10N2O.C2H6.CH5N/c1-3(6)5(7)4(2)8;2*1-2/h5-6H,7H2,1-2H3;1-2H3;2H2,1H3/b6-3+;;
InChIKeyBGWBMJVEXLRYMU-RRHCXGJISA-N
MW175.28 g/mol
LogP0.54
Rot. Bonds2

About 3-amino-4-iminopentan-2-one;ethane;methanamine

3-amino-4-iminopentan-2-one;ethane;methanamine (PubChem CID 143689652) has the molecular formula C8H21N3O and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-amino-4-iminopentan-2-one;ethane;methanamine.

Molecular Properties

Compound Name3-amino-4-iminopentan-2-one;ethane;methanamine
PubChem CID143689652
Molecular FormulaC8H21N3O
Molecular Weight175.28 g/mol
Exact Mass175.17
IUPAC Name3-amino-4-iminopentan-2-one;ethane;methanamine
SMILESCC.CN.[H]/N=C(\C)C(N)C(C)=O
InChIInChI=1S/C5H10N2O.C2H6.CH5N/c1-3(6)5(7)4(2)8;2*1-2/h5-6H,7H2,1-2H3;1-2H3;2H2,1H3/b6-3+;;
InChIKeyBGWBMJVEXLRYMU-RRHCXGJISA-N
XLogP0.54
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Aminopropylimino)pentan-2-one
CID 91484277
4-Amino-3-iminopentan-2-one
CID 123839236
4-(2-Aminoethylimino)pentan-2-one;ethane
CID 144821709
2-aminopentan-3-one;N-methylpentan-3-imine
CID 159010839
ethanamine;N-ethylpentan-2-imine;pentan-2-one
CID 159085250
3-Aminopentan-2-one;methane;pentan-3-imine
CID 162124306
3-Amino-4-iminopentan-2-one
CID 143689653

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-iminopentan-2-one;ethane;methanamine?
The IUPAC name of 3-amino-4-iminopentan-2-one;ethane;methanamine (CID 143689652) is 3-amino-4-iminopentan-2-one;ethane;methanamine.
What is the SMILES notation for 3-amino-4-iminopentan-2-one;ethane;methanamine?
The canonical SMILES for 3-amino-4-iminopentan-2-one;ethane;methanamine is CC.CN.[H]/N=C(\C)C(N)C(C)=O.
What is the InChIKey of 3-amino-4-iminopentan-2-one;ethane;methanamine?
The InChIKey is BGWBMJVEXLRYMU-RRHCXGJISA-N. The full InChI is InChI=1S/C5H10N2O.C2H6.CH5N/c1-3(6)5(7)4(2)8;2*1-2/h5-6H,7H2,1-2H3;1-2H3;2H2,1H3/b6-3+;;.
What are the key properties of 3-amino-4-iminopentan-2-one;ethane;methanamine?
3-amino-4-iminopentan-2-one;ethane;methanamine has a molecular weight of 175.28 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-iminopentan-2-one;ethane;methanamine is sourced from PubChem (CID 143689652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).