3-(dibutylamino)butanal

C12H25NO — CID 22611173

IUPAC3-(dibutylamino)butanal
SMILESCCCCN(CCCC)C(C)CC=O
InChIInChI=1S/C12H25NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h11-12H,4-10H2,1-3H3
InChIKeyNCUCQVMFVWRIGD-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.87
Rot. Bonds9

About 3-(dibutylamino)butanal

3-(dibutylamino)butanal (PubChem CID 22611173) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-(dibutylamino)butanal.

Molecular Properties

Compound Name3-(dibutylamino)butanal
PubChem CID22611173
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-(dibutylamino)butanal
SMILESCCCCN(CCCC)C(C)CC=O
InChIInChI=1S/C12H25NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h11-12H,4-10H2,1-3H3
InChIKeyNCUCQVMFVWRIGD-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)butanal?
The IUPAC name of 3-(dibutylamino)butanal (CID 22611173) is 3-(dibutylamino)butanal.
What is the SMILES notation for 3-(dibutylamino)butanal?
The canonical SMILES for 3-(dibutylamino)butanal is CCCCN(CCCC)C(C)CC=O.
What is the InChIKey of 3-(dibutylamino)butanal?
The InChIKey is NCUCQVMFVWRIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-4-6-9-13(10-7-5-2)12(3)8-11-14/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-(dibutylamino)butanal?
3-(dibutylamino)butanal has a molecular weight of 199.34 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)butanal is sourced from PubChem (CID 22611173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).