3-(octylamino)propanal

C11H23NO — CID 54443999

IUPAC3-(octylamino)propanal
SMILESCCCCCCCCNCCC=O
InChIInChI=1S/C11H23NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h11-12H,2-10H2,1H3
InChIKeyWQEDIFYNIJVASV-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.53
Rot. Bonds10

About 3-(octylamino)propanal

3-(octylamino)propanal (PubChem CID 54443999) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 3-(octylamino)propanal.

Molecular Properties

Compound Name3-(octylamino)propanal
PubChem CID54443999
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name3-(octylamino)propanal
SMILESCCCCCCCCNCCC=O
InChIInChI=1S/C11H23NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h11-12H,2-10H2,1H3
InChIKeyWQEDIFYNIJVASV-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)propanal?
The IUPAC name of 3-(octylamino)propanal (CID 54443999) is 3-(octylamino)propanal.
What is the SMILES notation for 3-(octylamino)propanal?
The canonical SMILES for 3-(octylamino)propanal is CCCCCCCCNCCC=O.
What is the InChIKey of 3-(octylamino)propanal?
The InChIKey is WQEDIFYNIJVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h11-12H,2-10H2,1H3.
What are the key properties of 3-(octylamino)propanal?
3-(octylamino)propanal has a molecular weight of 185.31 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)propanal is sourced from PubChem (CID 54443999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).