butanal;methanamine

C5H13NO — CID 87643359

IUPACbutanal;methanamine
SMILESCCCC=O.CN
InChIInChI=1S/C4H8O.CH5N/c1-2-3-4-5;1-2/h4H,2-3H2,1H3;2H2,1H3
InChIKeyQVQKMUXBIOWHAT-UHFFFAOYSA-N
MW103.16 g/mol
LogP0.56
Rot. Bonds2

About butanal;methanamine

butanal;methanamine (PubChem CID 87643359) has the molecular formula C5H13NO and a molecular weight of 103.16 g/mol. Its IUPAC name is butanal;methanamine.

Molecular Properties

Compound Namebutanal;methanamine
PubChem CID87643359
Molecular FormulaC5H13NO
Molecular Weight103.16 g/mol
Exact Mass103.10
IUPAC Namebutanal;methanamine
SMILESCCCC=O.CN
InChIInChI=1S/C4H8O.CH5N/c1-2-3-4-5;1-2/h4H,2-3H2,1H3;2H2,1H3
InChIKeyQVQKMUXBIOWHAT-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butanal;methanamine 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 butanal;methanamine?
The IUPAC name of butanal;methanamine (CID 87643359) is butanal;methanamine.
What is the SMILES notation for butanal;methanamine?
The canonical SMILES for butanal;methanamine is CCCC=O.CN.
What is the InChIKey of butanal;methanamine?
The InChIKey is QVQKMUXBIOWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CH5N/c1-2-3-4-5;1-2/h4H,2-3H2,1H3;2H2,1H3.
What are the key properties of butanal;methanamine?
butanal;methanamine has a molecular weight of 103.16 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;methanamine is sourced from PubChem (CID 87643359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).