3-(propylamino)butanal

C7H15NO — CID 13460894

IUPAC3-(propylamino)butanal
SMILESCCCNC(C)CC=O
InChIInChI=1S/C7H15NO/c1-3-5-8-7(2)4-6-9/h6-8H,3-5H2,1-2H3
InChIKeyXZFFFZHBEORGFS-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.96
Rot. Bonds5

About 3-(propylamino)butanal

3-(propylamino)butanal (PubChem CID 13460894) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3-(propylamino)butanal.

Molecular Properties

Compound Name3-(propylamino)butanal
PubChem CID13460894
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3-(propylamino)butanal
SMILESCCCNC(C)CC=O
InChIInChI=1S/C7H15NO/c1-3-5-8-7(2)4-6-9/h6-8H,3-5H2,1-2H3
InChIKeyXZFFFZHBEORGFS-UHFFFAOYSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
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-(propylamino)butanal?
The IUPAC name of 3-(propylamino)butanal (CID 13460894) is 3-(propylamino)butanal.
What is the SMILES notation for 3-(propylamino)butanal?
The canonical SMILES for 3-(propylamino)butanal is CCCNC(C)CC=O.
What is the InChIKey of 3-(propylamino)butanal?
The InChIKey is XZFFFZHBEORGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-5-8-7(2)4-6-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(propylamino)butanal?
3-(propylamino)butanal has a molecular weight of 129.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)butanal is sourced from PubChem (CID 13460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).