3-[1-hydroxypropan-2-yl(methyl)amino]propanal

C7H15NO2 — CID 104552677

IUPAC3-[1-hydroxypropan-2-yl(methyl)amino]propanal
SMILESCC(CO)N(C)CCC=O
InChIInChI=1S/C7H15NO2/c1-7(6-10)8(2)4-3-5-9/h5,7,10H,3-4,6H2,1-2H3
InChIKeySPLGPSVQUVQKCZ-UHFFFAOYSA-N
MW145.20 g/mol
LogP-0.11
Rot. Bonds5

About 3-[1-hydroxypropan-2-yl(methyl)amino]propanal

3-[1-hydroxypropan-2-yl(methyl)amino]propanal (PubChem CID 104552677) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-[1-hydroxypropan-2-yl(methyl)amino]propanal.

Molecular Properties

Compound Name3-[1-hydroxypropan-2-yl(methyl)amino]propanal
PubChem CID104552677
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name3-[1-hydroxypropan-2-yl(methyl)amino]propanal
SMILESCC(CO)N(C)CCC=O
InChIInChI=1S/C7H15NO2/c1-7(6-10)8(2)4-3-5-9/h5,7,10H,3-4,6H2,1-2H3
InChIKeySPLGPSVQUVQKCZ-UHFFFAOYSA-N
XLogP-0.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxypropan-2-yl(methyl)amino]propanal?
The IUPAC name of 3-[1-hydroxypropan-2-yl(methyl)amino]propanal (CID 104552677) is 3-[1-hydroxypropan-2-yl(methyl)amino]propanal.
What is the SMILES notation for 3-[1-hydroxypropan-2-yl(methyl)amino]propanal?
The canonical SMILES for 3-[1-hydroxypropan-2-yl(methyl)amino]propanal is CC(CO)N(C)CCC=O.
What is the InChIKey of 3-[1-hydroxypropan-2-yl(methyl)amino]propanal?
The InChIKey is SPLGPSVQUVQKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-7(6-10)8(2)4-3-5-9/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of 3-[1-hydroxypropan-2-yl(methyl)amino]propanal?
3-[1-hydroxypropan-2-yl(methyl)amino]propanal has a molecular weight of 145.20 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxypropan-2-yl(methyl)amino]propanal is sourced from PubChem (CID 104552677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).