2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol

C9H17N3O3 — CID 107850476

IUPAC2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol
SMILESCc1[nH]cnc1CNC(CO)(CO)CO
InChIInChI=1S/C9H17N3O3/c1-7-8(11-6-10-7)2-12-9(3-13,4-14)5-15/h6,12-15H,2-5H2,1H3,(H,10,11)
InChIKeyLMLLMBNVXOSIDS-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.48
Rot. Bonds6

About 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol (PubChem CID 107850476) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol
PubChem CID107850476
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol
SMILESCc1[nH]cnc1CNC(CO)(CO)CO
InChIInChI=1S/C9H17N3O3/c1-7-8(11-6-10-7)2-12-9(3-13,4-14)5-15/h6,12-15H,2-5H2,1H3,(H,10,11)
InChIKeyLMLLMBNVXOSIDS-UHFFFAOYSA-N
XLogP-1.48
TPSA101.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol (CID 107850476) is 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol is Cc1[nH]cnc1CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol?
The InChIKey is LMLLMBNVXOSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-7-8(11-6-10-7)2-12-9(3-13,4-14)5-15/h6,12-15H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol has a molecular weight of 215.25 g/mol, XLogP of -1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107850476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).