2-methyl-3-(octylamino)propanal

C12H25NO — CID 129166792

IUPAC2-methyl-3-(octylamino)propanal
SMILESCCCCCCCCNCC(C)C=O
InChIInChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-13-10-12(2)11-14/h11-13H,3-10H2,1-2H3
InChIKeyOKBIRTQFAFXVGX-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.77
Rot. Bonds10

About 2-methyl-3-(octylamino)propanal

2-methyl-3-(octylamino)propanal (PubChem CID 129166792) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-methyl-3-(octylamino)propanal.

Molecular Properties

Compound Name2-methyl-3-(octylamino)propanal
PubChem CID129166792
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name2-methyl-3-(octylamino)propanal
SMILESCCCCCCCCNCC(C)C=O
InChIInChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-13-10-12(2)11-14/h11-13H,3-10H2,1-2H3
InChIKeyOKBIRTQFAFXVGX-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.77
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'}

Analyze 2-methyl-3-(octylamino)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(octylamino)propanal?
The IUPAC name of 2-methyl-3-(octylamino)propanal (CID 129166792) is 2-methyl-3-(octylamino)propanal.
What is the SMILES notation for 2-methyl-3-(octylamino)propanal?
The canonical SMILES for 2-methyl-3-(octylamino)propanal is CCCCCCCCNCC(C)C=O.
What is the InChIKey of 2-methyl-3-(octylamino)propanal?
The InChIKey is OKBIRTQFAFXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-13-10-12(2)11-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-methyl-3-(octylamino)propanal?
2-methyl-3-(octylamino)propanal has a molecular weight of 199.34 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(octylamino)propanal is sourced from PubChem (CID 129166792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).