methanamine;propanedial

C4H9NO2 — CID 87642472

IUPACmethanamine;propanedial
SMILESCN.O=CCC=O
InChIInChI=1S/C3H4O2.CH5N/c4-2-1-3-5;1-2/h2-3H,1H2;2H2,1H3
InChIKeyDCDKDOGCPPCTBP-UHFFFAOYSA-N
MW103.12 g/mol
LogP-0.65
Rot. Bonds2

About methanamine;propanedial

methanamine;propanedial (PubChem CID 87642472) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is methanamine;propanedial.

Molecular Properties

Compound Namemethanamine;propanedial
PubChem CID87642472
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Namemethanamine;propanedial
SMILESCN.O=CCC=O
InChIInChI=1S/C3H4O2.CH5N/c4-2-1-3-5;1-2/h2-3H,1H2;2H2,1H3
InChIKeyDCDKDOGCPPCTBP-UHFFFAOYSA-N
XLogP-0.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;propanedial?
The IUPAC name of methanamine;propanedial (CID 87642472) is methanamine;propanedial.
What is the SMILES notation for methanamine;propanedial?
The canonical SMILES for methanamine;propanedial is CN.O=CCC=O.
What is the InChIKey of methanamine;propanedial?
The InChIKey is DCDKDOGCPPCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.CH5N/c4-2-1-3-5;1-2/h2-3H,1H2;2H2,1H3.
What are the key properties of methanamine;propanedial?
methanamine;propanedial has a molecular weight of 103.12 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;propanedial is sourced from PubChem (CID 87642472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).