2-(prop-2-enylamino)butanal

C7H13NO — CID 87333562

IUPAC2-(prop-2-enylamino)butanal
SMILESC=CCNC(C=O)CC
InChIInChI=1S/C7H13NO/c1-3-5-8-7(4-2)6-9/h3,6-8H,1,4-5H2,2H3
InChIKeyTXEFOKWSYTUFBY-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds5

About 2-(prop-2-enylamino)butanal

2-(prop-2-enylamino)butanal (PubChem CID 87333562) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(prop-2-enylamino)butanal.

Molecular Properties

Compound Name2-(prop-2-enylamino)butanal
PubChem CID87333562
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(prop-2-enylamino)butanal
SMILESC=CCNC(C=O)CC
InChIInChI=1S/C7H13NO/c1-3-5-8-7(4-2)6-9/h3,6-8H,1,4-5H2,2H3
InChIKeyTXEFOKWSYTUFBY-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)butanal?
The IUPAC name of 2-(prop-2-enylamino)butanal (CID 87333562) is 2-(prop-2-enylamino)butanal.
What is the SMILES notation for 2-(prop-2-enylamino)butanal?
The canonical SMILES for 2-(prop-2-enylamino)butanal is C=CCNC(C=O)CC.
What is the InChIKey of 2-(prop-2-enylamino)butanal?
The InChIKey is TXEFOKWSYTUFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-5-8-7(4-2)6-9/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 2-(prop-2-enylamino)butanal?
2-(prop-2-enylamino)butanal has a molecular weight of 127.19 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)butanal is sourced from PubChem (CID 87333562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).