3-(dipropylamino)but-2-enal

C10H19NO — CID 54308364

IUPAC3-(dipropylamino)but-2-enal
SMILESCCCN(CCC)C(C)=CC=O
InChIInChI=1S/C10H19NO/c1-4-7-11(8-5-2)10(3)6-9-12/h6,9H,4-5,7-8H2,1-3H3
InChIKeySJDBKSRBWWMQDJ-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.21
Rot. Bonds6

About 3-(dipropylamino)but-2-enal

3-(dipropylamino)but-2-enal (PubChem CID 54308364) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-(dipropylamino)but-2-enal.

Molecular Properties

Compound Name3-(dipropylamino)but-2-enal
PubChem CID54308364
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-(dipropylamino)but-2-enal
SMILESCCCN(CCC)C(C)=CC=O
InChIInChI=1S/C10H19NO/c1-4-7-11(8-5-2)10(3)6-9-12/h6,9H,4-5,7-8H2,1-3H3
InChIKeySJDBKSRBWWMQDJ-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)but-2-enal?
The IUPAC name of 3-(dipropylamino)but-2-enal (CID 54308364) is 3-(dipropylamino)but-2-enal.
What is the SMILES notation for 3-(dipropylamino)but-2-enal?
The canonical SMILES for 3-(dipropylamino)but-2-enal is CCCN(CCC)C(C)=CC=O.
What is the InChIKey of 3-(dipropylamino)but-2-enal?
The InChIKey is SJDBKSRBWWMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-7-11(8-5-2)10(3)6-9-12/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(dipropylamino)but-2-enal?
3-(dipropylamino)but-2-enal has a molecular weight of 169.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)but-2-enal is sourced from PubChem (CID 54308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).