(E)-3-(methylamino)but-2-enal

C5H9NO — CID 163741659

IUPAC(E)-3-(methylamino)but-2-enal
SMILESCN/C(C)=C/C=O
InChIInChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3+
InChIKeyLIHPIEFYQBTVLJ-HWKANZROSA-N
MW99.13 g/mol
LogP0.31
Rot. Bonds2

About (E)-3-(methylamino)but-2-enal

(E)-3-(methylamino)but-2-enal (PubChem CID 163741659) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (E)-3-(methylamino)but-2-enal.

Molecular Properties

Compound Name(E)-3-(methylamino)but-2-enal
PubChem CID163741659
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(E)-3-(methylamino)but-2-enal
SMILESCN/C(C)=C/C=O
InChIInChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3+
InChIKeyLIHPIEFYQBTVLJ-HWKANZROSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-butenal
CID 11837505
3-(Dimethylamino)-2-butenal
CID 85864581
5-Methyl-4-azahept-5-en-7-one
CID 134693631
(Z)-3-(prop-1-en-2-ylamino)but-2-enal
CID 134922197
(E)-3-(dimethylamino)but-2-enal
CID 14027400
(Z)-3-aminobut-2-enal
CID 20850103
3-Aminobut-2-enal
CID 54234844
(E)-3-(ethylamino)but-2-enal
CID 58915947
(Z)-2-amino-3-(methylamino)but-2-enal
CID 87171455
(E)-2-(propan-2-ylamino)but-2-enedial
CID 88408651
(Z)-2-amino-3-(ethenylamino)but-2-enal
CID 88933548
(Z)-3-[[(Z)-prop-1-enyl]amino]but-2-enal
CID 89043945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)but-2-enal?
The IUPAC name of (E)-3-(methylamino)but-2-enal (CID 163741659) is (E)-3-(methylamino)but-2-enal.
What is the SMILES notation for (E)-3-(methylamino)but-2-enal?
The canonical SMILES for (E)-3-(methylamino)but-2-enal is CN/C(C)=C/C=O.
What is the InChIKey of (E)-3-(methylamino)but-2-enal?
The InChIKey is LIHPIEFYQBTVLJ-HWKANZROSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3+.
What are the key properties of (E)-3-(methylamino)but-2-enal?
(E)-3-(methylamino)but-2-enal has a molecular weight of 99.13 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)but-2-enal is sourced from PubChem (CID 163741659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).