methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate

C15H19NO4 — CID 73333119

IUPACmethyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate
SMILESC#CCNCC(O)COc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-8-16-10-13(17)11-20-14-6-4-12(5-7-14)9-15(18)19-2/h1,4-7,13,16-17H,8-11H2,2H3
InChIKeyQAHAFOCJBMVFOI-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.36
Rot. Bonds8

About methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate

methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate (PubChem CID 73333119) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate
PubChem CID73333119
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate
SMILESC#CCNCC(O)COc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-8-16-10-13(17)11-20-14-6-4-12(5-7-14)9-15(18)19-2/h1,4-7,13,16-17H,8-11H2,2H3
InChIKeyQAHAFOCJBMVFOI-UHFFFAOYSA-N
XLogP0.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 4779843
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
methyl 2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904479
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 113464600
methyl 2-[4-[(2S)-3-amino-4-hydroxy-2-methyl-4-phenylbutoxy]phenyl]acetate
CID 67575856
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]phenyl]acetate
CID 22873127
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate (CID 73333119) is methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate is C#CCNCC(O)COc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate?
The InChIKey is QAHAFOCJBMVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-8-16-10-13(17)11-20-14-6-4-12(5-7-14)9-15(18)19-2/h1,4-7,13,16-17H,8-11H2,2H3.
What are the key properties of methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate?
methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate has a molecular weight of 277.32 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-hydroxy-3-(prop-2-ynylamino)propoxy]phenyl]acetate is sourced from PubChem (CID 73333119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).