2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol

C13H17NO2 — CID 44587276

IUPAC2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
SMILESC#Cc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C13H17NO2/c1-2-11-3-5-12(6-4-11)7-8-13(14,9-15)10-16/h1,3-6,15-16H,7-10,14H2
InChIKeyTXTYBHKAEBQRSU-UHFFFAOYSA-N
MW219.28 g/mol
LogP0.28
Rot. Bonds5

About 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol

2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol (PubChem CID 44587276) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
PubChem CID44587276
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
SMILESC#Cc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C13H17NO2/c1-2-11-3-5-12(6-4-11)7-8-13(14,9-15)10-16/h1,3-6,15-16H,7-10,14H2
InChIKeyTXTYBHKAEBQRSU-UHFFFAOYSA-N
XLogP0.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.28
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-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol (CID 44587276) is 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol is C#Cc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol?
The InChIKey is TXTYBHKAEBQRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-11-3-5-12(6-4-11)7-8-13(14,9-15)10-16/h1,3-6,15-16H,7-10,14H2.
What are the key properties of 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol has a molecular weight of 219.28 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 44587276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).