3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal

C8H17NO4 — CID 91556357

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal
SMILESCC(C=O)CNC(CO)(CO)CO
InChIInChI=1S/C8H17NO4/c1-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3
InChIKeyZPMXYMFHAJIUCA-UHFFFAOYSA-N
MW191.23 g/mol
LogP-1.87
Rot. Bonds7

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal (PubChem CID 91556357) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal
PubChem CID91556357
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal
SMILESCC(C=O)CNC(CO)(CO)CO
InChIInChI=1S/C8H17NO4/c1-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3
InChIKeyZPMXYMFHAJIUCA-UHFFFAOYSA-N
XLogP-1.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-1.87
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

Propanoic acid, 3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-2-methyl-
CID 88894421
2-(Hydroxymethyl)-2-(2-methylpropylamino)propane-1,3-diol
CID 19742169
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(methylamino)propanamide
CID 58472294
3-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2-methylpropanoic acid
CID 81963087
3-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2-methylpropanamide
CID 81963448
3-(2-Hydroxyethylamino)-2-methylpropanal
CID 87285585
Methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate
CID 87617238
3-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal
CID 87617239
3-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanamide
CID 107852330
3-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid
CID 107865214
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide
CID 121405623
Ethane;2-(hydroxymethyl)-2-(methylamino)propane-1,3-diol;propanal
CID 143328308

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal (CID 91556357) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal is CC(C=O)CNC(CO)(CO)CO.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal?
The InChIKey is ZPMXYMFHAJIUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3.
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal has a molecular weight of 191.23 g/mol, XLogP of -1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanal is sourced from PubChem (CID 91556357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).