[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate

C6H13NO4 — CID 143890264

IUPAC[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
SMILESNCC(CO)(CO)COC=O
InChIInChI=1S/C6H13NO4/c7-1-6(2-8,3-9)4-11-5-10/h5,8-9H,1-4,7H2
InChIKeyDMUWVCWECNQGPJ-UHFFFAOYSA-N
MW163.17 g/mol
LogP-1.91
Rot. Bonds6

About [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate

[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate (PubChem CID 143890264) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate.

Molecular Properties

Compound Name[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
PubChem CID143890264
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
SMILESNCC(CO)(CO)COC=O
InChIInChI=1S/C6H13NO4/c7-1-6(2-8,3-9)4-11-5-10/h5,8-9H,1-4,7H2
InChIKeyDMUWVCWECNQGPJ-UHFFFAOYSA-N
XLogP-1.91
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
CID 87346311
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
2-(ethenoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 22253212
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
2-(aminomethyl)-2-prop-2-enylpent-4-en-1-ol
CID 170682410
2,2-bis(prop-1-enoxymethyl)propane-1,3-diol
CID 87248423
2-(aminomethyl)-2-ethylpropane-1,3-diol
CID 22736429
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate?
The IUPAC name of [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate (CID 143890264) is [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate.
What is the SMILES notation for [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate?
The canonical SMILES for [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate is NCC(CO)(CO)COC=O.
What is the InChIKey of [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate?
The InChIKey is DMUWVCWECNQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c7-1-6(2-8,3-9)4-11-5-10/h5,8-9H,1-4,7H2.
What are the key properties of [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate?
[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate has a molecular weight of 163.17 g/mol, XLogP of -1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate is sourced from PubChem (CID 143890264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).