3-[bis(1-hydroxyethyl)amino]propanal

C7H15NO3 — CID 173407632

IUPAC3-[bis(1-hydroxyethyl)amino]propanal
SMILESCC(O)N(CCC=O)C(C)O
InChIInChI=1S/C7H15NO3/c1-6(10)8(7(2)11)4-3-5-9/h5-7,10-11H,3-4H2,1-2H3
InChIKeyIREBUORBNVBAEJ-UHFFFAOYSA-N
MW161.20 g/mol
LogP-0.45
Rot. Bonds5

About 3-[bis(1-hydroxyethyl)amino]propanal

3-[bis(1-hydroxyethyl)amino]propanal (PubChem CID 173407632) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-[bis(1-hydroxyethyl)amino]propanal.

Molecular Properties

Compound Name3-[bis(1-hydroxyethyl)amino]propanal
PubChem CID173407632
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name3-[bis(1-hydroxyethyl)amino]propanal
SMILESCC(O)N(CCC=O)C(C)O
InChIInChI=1S/C7H15NO3/c1-6(10)8(7(2)11)4-3-5-9/h5-7,10-11H,3-4H2,1-2H3
InChIKeyIREBUORBNVBAEJ-UHFFFAOYSA-N
XLogP-0.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-hydroxyethyl)amino]propanal?
The IUPAC name of 3-[bis(1-hydroxyethyl)amino]propanal (CID 173407632) is 3-[bis(1-hydroxyethyl)amino]propanal.
What is the SMILES notation for 3-[bis(1-hydroxyethyl)amino]propanal?
The canonical SMILES for 3-[bis(1-hydroxyethyl)amino]propanal is CC(O)N(CCC=O)C(C)O.
What is the InChIKey of 3-[bis(1-hydroxyethyl)amino]propanal?
The InChIKey is IREBUORBNVBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-6(10)8(7(2)11)4-3-5-9/h5-7,10-11H,3-4H2,1-2H3.
What are the key properties of 3-[bis(1-hydroxyethyl)amino]propanal?
3-[bis(1-hydroxyethyl)amino]propanal has a molecular weight of 161.20 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-hydroxyethyl)amino]propanal is sourced from PubChem (CID 173407632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).