3-(propylamino)but-2-enal

C7H13NO — CID 134693631

IUPAC3-(propylamino)but-2-enal
SMILESCCCNC(C)=CC=O
InChIInChI=1S/C7H13NO/c1-3-5-8-7(2)4-6-9/h4,6,8H,3,5H2,1-2H3
InChIKeyITFIPIVSCCVKIY-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.09
Rot. Bonds4

About 3-(propylamino)but-2-enal

3-(propylamino)but-2-enal (PubChem CID 134693631) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-(propylamino)but-2-enal.

Molecular Properties

Compound Name3-(propylamino)but-2-enal
PubChem CID134693631
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-(propylamino)but-2-enal
SMILESCCCNC(C)=CC=O
InChIInChI=1S/C7H13NO/c1-3-5-8-7(2)4-6-9/h4,6,8H,3,5H2,1-2H3
InChIKeyITFIPIVSCCVKIY-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)but-2-enal?
The IUPAC name of 3-(propylamino)but-2-enal (CID 134693631) is 3-(propylamino)but-2-enal.
What is the SMILES notation for 3-(propylamino)but-2-enal?
The canonical SMILES for 3-(propylamino)but-2-enal is CCCNC(C)=CC=O.
What is the InChIKey of 3-(propylamino)but-2-enal?
The InChIKey is ITFIPIVSCCVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-5-8-7(2)4-6-9/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 3-(propylamino)but-2-enal?
3-(propylamino)but-2-enal has a molecular weight of 127.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)but-2-enal is sourced from PubChem (CID 134693631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).