(2S)-2-(hydroxymethyl)-2-(methylamino)butanal

C6H13NO2 — CID 166895156

IUPAC(2S)-2-(hydroxymethyl)-2-(methylamino)butanal
SMILESCC[C@@](C=O)(CO)NC
InChIInChI=1S/C6H13NO2/c1-3-6(4-8,5-9)7-2/h4,7,9H,3,5H2,1-2H3/t6-/m1/s1
InChIKeyRKRVVDWVZRWFDT-ZCFIWIBFSA-N
MW131.17 g/mol
LogP-0.45
Rot. Bonds4

About (2S)-2-(hydroxymethyl)-2-(methylamino)butanal

(2S)-2-(hydroxymethyl)-2-(methylamino)butanal (PubChem CID 166895156) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2-(methylamino)butanal.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2-(methylamino)butanal
PubChem CID166895156
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name(2S)-2-(hydroxymethyl)-2-(methylamino)butanal
SMILESCC[C@@](C=O)(CO)NC
InChIInChI=1S/C6H13NO2/c1-3-6(4-8,5-9)7-2/h4,7,9H,3,5H2,1-2H3/t6-/m1/s1
InChIKeyRKRVVDWVZRWFDT-ZCFIWIBFSA-N
XLogP-0.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
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 (2S)-2-(hydroxymethyl)-2-(methylamino)butanal?
The IUPAC name of (2S)-2-(hydroxymethyl)-2-(methylamino)butanal (CID 166895156) is (2S)-2-(hydroxymethyl)-2-(methylamino)butanal.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2-(methylamino)butanal?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2-(methylamino)butanal is CC[C@@](C=O)(CO)NC.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2-(methylamino)butanal?
The InChIKey is RKRVVDWVZRWFDT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-6(4-8,5-9)7-2/h4,7,9H,3,5H2,1-2H3/t6-/m1/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2-(methylamino)butanal?
(2S)-2-(hydroxymethyl)-2-(methylamino)butanal has a molecular weight of 131.17 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2-(methylamino)butanal is sourced from PubChem (CID 166895156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).