3-(dibutylamino)but-2-enal

C12H23NO — CID 86164692

IUPAC3-(dibutylamino)but-2-enal
SMILESCCCCN(CCCC)C(C)=CC=O
InChIInChI=1S/C12H23NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h8,11H,4-7,9-10H2,1-3H3
InChIKeyAIHHZYKOTJDADW-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.99
Rot. Bonds8

About 3-(dibutylamino)but-2-enal

3-(dibutylamino)but-2-enal (PubChem CID 86164692) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(dibutylamino)but-2-enal.

Molecular Properties

Compound Name3-(dibutylamino)but-2-enal
PubChem CID86164692
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(dibutylamino)but-2-enal
SMILESCCCCN(CCCC)C(C)=CC=O
InChIInChI=1S/C12H23NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h8,11H,4-7,9-10H2,1-3H3
InChIKeyAIHHZYKOTJDADW-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

(E)-3-(dibutylamino)prop-2-enal
CID 13037275
3-(Diethylamino)but-2-enal
CID 71371647
2-Diethylamino-2-butenal
CID 73308882
3-(Dimethylamino)-2-butenal
CID 85864581
(E)-2-(diethylamino)but-2-enal
CID 12773254
3,4-Bis(dimethylamino)but-2-en-1-one
CID 129755508
m-Piperidinocrotonaldehyde
CID 129812650
(E)-3-(diethylamino)but-2-enal
CID 12387493
(E)-3-(dimethylamino)but-2-enal
CID 14027400
(Z)-3-(diethylamino)hex-2-enal
CID 19770504
3-(Diethylamino)hex-2-enal
CID 53871962
3-(Dipropylamino)but-2-enal
CID 54308364

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)but-2-enal?
The IUPAC name of 3-(dibutylamino)but-2-enal (CID 86164692) is 3-(dibutylamino)but-2-enal.
What is the SMILES notation for 3-(dibutylamino)but-2-enal?
The canonical SMILES for 3-(dibutylamino)but-2-enal is CCCCN(CCCC)C(C)=CC=O.
What is the InChIKey of 3-(dibutylamino)but-2-enal?
The InChIKey is AIHHZYKOTJDADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(dibutylamino)but-2-enal?
3-(dibutylamino)but-2-enal has a molecular weight of 197.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)but-2-enal is sourced from PubChem (CID 86164692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).