2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol

C10H23NO3 — CID 107852282

IUPAC2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol
SMILESCC(C)CCCNC(CO)(CO)CO
InChIInChI=1S/C10H23NO3/c1-9(2)4-3-5-11-10(6-12,7-13)8-14/h9,11-14H,3-8H2,1-2H3
InChIKeyGMEGYORXDXBOLX-UHFFFAOYSA-N
MW205.30 g/mol
LogP-0.27
Rot. Bonds8

About 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol

2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol (PubChem CID 107852282) has the molecular formula C10H23NO3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol
PubChem CID107852282
Molecular FormulaC10H23NO3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Name2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol
SMILESCC(C)CCCNC(CO)(CO)CO
InChIInChI=1S/C10H23NO3/c1-9(2)4-3-5-11-10(6-12,7-13)8-14/h9,11-14H,3-8H2,1-2H3
InChIKeyGMEGYORXDXBOLX-UHFFFAOYSA-N
XLogP-0.27
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol (CID 107852282) is 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol is CC(C)CCCNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol?
The InChIKey is GMEGYORXDXBOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3/c1-9(2)4-3-5-11-10(6-12,7-13)8-14/h9,11-14H,3-8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol?
2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol has a molecular weight of 205.30 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol is sourced from PubChem (CID 107852282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).