2-methyl-2-(prop-2-ynylamino)propane-1,3-diol

C7H13NO2 — CID 79810865

IUPAC2-methyl-2-(prop-2-ynylamino)propane-1,3-diol
SMILESC#CCNC(C)(CO)CO
InChIInChI=1S/C7H13NO2/c1-3-4-8-7(2,5-9)6-10/h1,8-10H,4-6H2,2H3
InChIKeyGSJWXXBXDTWXBD-UHFFFAOYSA-N
MW143.19 g/mol
LogP-1.05
Rot. Bonds4

About 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol

2-methyl-2-(prop-2-ynylamino)propane-1,3-diol (PubChem CID 79810865) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(prop-2-ynylamino)propane-1,3-diol
PubChem CID79810865
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-methyl-2-(prop-2-ynylamino)propane-1,3-diol
SMILESC#CCNC(C)(CO)CO
InChIInChI=1S/C7H13NO2/c1-3-4-8-7(2,5-9)6-10/h1,8-10H,4-6H2,2H3
InChIKeyGSJWXXBXDTWXBD-UHFFFAOYSA-N
XLogP-1.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol (CID 79810865) is 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol is C#CCNC(C)(CO)CO.
What is the InChIKey of 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol?
The InChIKey is GSJWXXBXDTWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-8-7(2,5-9)6-10/h1,8-10H,4-6H2,2H3.
What are the key properties of 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol?
2-methyl-2-(prop-2-ynylamino)propane-1,3-diol has a molecular weight of 143.19 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-ynylamino)propane-1,3-diol is sourced from PubChem (CID 79810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).