[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone

C16H19NO3 — CID 65311076

IUPAC[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C#CCCO)cc1C(=O)N1CCOCC1
InChIInChI=1S/C16H19NO3/c1-13-5-6-14(4-2-3-9-18)12-15(13)16(19)17-7-10-20-11-8-17/h5-6,12,18H,3,7-11H2,1H3
InChIKeyVAZXSXQZDKJYLV-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.20
Rot. Bonds2

About [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone

[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 65311076) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
PubChem CID65311076
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C#CCCO)cc1C(=O)N1CCOCC1
InChIInChI=1S/C16H19NO3/c1-13-5-6-14(4-2-3-9-18)12-15(13)16(19)17-7-10-20-11-8-17/h5-6,12,18H,3,7-11H2,1H3
InChIKeyVAZXSXQZDKJYLV-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone (CID 65311076) is [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone is Cc1ccc(C#CCCO)cc1C(=O)N1CCOCC1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is VAZXSXQZDKJYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-13-5-6-14(4-2-3-9-18)12-15(13)16(19)17-7-10-20-11-8-17/h5-6,12,18H,3,7-11H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone?
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 273.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 65311076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).