[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone

C16H19NO3 — CID 65311233

IUPAC[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCOCC1C
InChIInChI=1S/C16H19NO3/c1-12-5-6-14(4-3-8-18)10-15(12)16(19)17-7-9-20-11-13(17)2/h5-6,10,13,18H,7-9,11H2,1-2H3
InChIKeyXGWVHZVEATVLQW-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.20
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone (PubChem CID 65311233) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone
PubChem CID65311233
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCOCC1C
InChIInChI=1S/C16H19NO3/c1-12-5-6-14(4-3-8-18)10-15(12)16(19)17-7-9-20-11-13(17)2/h5-6,10,13,18H,7-9,11H2,1-2H3
InChIKeyXGWVHZVEATVLQW-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83023821
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(2,4-dimethylpiperidin-1-yl)methanone
CID 65310492
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82749477
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone (CID 65311233) is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone is Cc1ccc(C#CCO)cc1C(=O)N1CCOCC1C.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone?
The InChIKey is XGWVHZVEATVLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-5-6-14(4-3-8-18)10-15(12)16(19)17-7-9-20-11-13(17)2/h5-6,10,13,18H,7-9,11H2,1-2H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone has a molecular weight of 273.33 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 65311233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).