acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine

C7H19NO4 — CID 142904970

IUPACacetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine
SMILESCC=O.CN.OCC(CO)CO
InChIInChI=1S/C4H10O3.C2H4O.CH5N/c5-1-4(2-6)3-7;1-2-3;1-2/h4-7H,1-3H2;2H,1H3;2H2,1H3
InChIKeyYSFBWYGTWUGFGD-UHFFFAOYSA-N
MW181.23 g/mol
LogP-1.64
Rot. Bonds3

About acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine

acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine (PubChem CID 142904970) has the molecular formula C7H19NO4 and a molecular weight of 181.23 g/mol. Its IUPAC name is acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine.

Molecular Properties

Compound Nameacetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine
PubChem CID142904970
Molecular FormulaC7H19NO4
Molecular Weight181.23 g/mol
Exact Mass181.13
IUPAC Nameacetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine
SMILESCC=O.CN.OCC(CO)CO
InChIInChI=1S/C4H10O3.C2H4O.CH5N/c5-1-4(2-6)3-7;1-2-3;1-2/h4-7H,1-3H2;2H,1H3;2H2,1H3
InChIKeyYSFBWYGTWUGFGD-UHFFFAOYSA-N
XLogP-1.64
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine?
The IUPAC name of acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine (CID 142904970) is acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine.
What is the SMILES notation for acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine?
The canonical SMILES for acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine is CC=O.CN.OCC(CO)CO.
What is the InChIKey of acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine?
The InChIKey is YSFBWYGTWUGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3.C2H4O.CH5N/c5-1-4(2-6)3-7;1-2-3;1-2/h4-7H,1-3H2;2H,1H3;2H2,1H3.
What are the key properties of acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine?
acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine has a molecular weight of 181.23 g/mol, XLogP of -1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(hydroxymethyl)propane-1,3-diol;methanamine is sourced from PubChem (CID 142904970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).