2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol

C15H21NO3 — CID 107864893

IUPAC2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
SMILESC#CCOc1ccccc1CNC(CC)(CO)CO
InChIInChI=1S/C15H21NO3/c1-3-9-19-14-8-6-5-7-13(14)10-16-15(4-2,11-17)12-18/h1,5-8,16-18H,4,9-12H2,2H3
InChIKeyZQNHBXHHAZELSW-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.92
Rot. Bonds8

About 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol

2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 107864893) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
PubChem CID107864893
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
SMILESC#CCOc1ccccc1CNC(CC)(CO)CO
InChIInChI=1S/C15H21NO3/c1-3-9-19-14-8-6-5-7-13(14)10-16-15(4-2,11-17)12-18/h1,5-8,16-18H,4,9-12H2,2H3
InChIKeyZQNHBXHHAZELSW-UHFFFAOYSA-N
XLogP0.92
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
2-ethyl-2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]butan-1-ol
CID 103845579
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
2-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 103933703
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
methyl 2-[2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenyl]acetate
CID 107865394
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 62048226
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol (CID 107864893) is 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol is C#CCOc1ccccc1CNC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is ZQNHBXHHAZELSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-9-19-14-8-6-5-7-13(14)10-16-15(4-2,11-17)12-18/h1,5-8,16-18H,4,9-12H2,2H3.
What are the key properties of 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol?
2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 263.34 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).