3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal

C8H17NO2 — CID 79390637

IUPAC3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal
SMILESCN(CCC=O)CC(C)(C)O
InChIInChI=1S/C8H17NO2/c1-8(2,11)7-9(3)5-4-6-10/h6,11H,4-5,7H2,1-3H3
InChIKeyMSGMYCMVRDCAHE-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.28
Rot. Bonds5

About 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal

3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal (PubChem CID 79390637) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal
PubChem CID79390637
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal
SMILESCN(CCC=O)CC(C)(C)O
InChIInChI=1S/C8H17NO2/c1-8(2,11)7-9(3)5-4-6-10/h6,11H,4-5,7H2,1-3H3
InChIKeyMSGMYCMVRDCAHE-UHFFFAOYSA-N
XLogP0.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.28
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-[(2-hydroxy-2-methylpropyl)-methylamino]propanal?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal (CID 79390637) is 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal is CN(CCC=O)CC(C)(C)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal?
The InChIKey is MSGMYCMVRDCAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-8(2,11)7-9(3)5-4-6-10/h6,11H,4-5,7H2,1-3H3.
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal?
3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal has a molecular weight of 159.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)-methylamino]propanal is sourced from PubChem (CID 79390637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).