2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine

C16H20ClNO2 — CID 83134872

IUPAC2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
SMILESCc1cc(OCC2CN(C)CCO2)ccc1C#CCCl
InChIInChI=1S/C16H20ClNO2/c1-13-10-15(6-5-14(13)4-3-7-17)20-12-16-11-18(2)8-9-19-16/h5-6,10,16H,7-9,11-12H2,1-2H3
InChIKeyVZXZUMUBXAFSQY-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.29
Rot. Bonds3

About 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine

2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine (PubChem CID 83134872) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
PubChem CID83134872
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
SMILESCc1cc(OCC2CN(C)CCO2)ccc1C#CCCl
InChIInChI=1S/C16H20ClNO2/c1-13-10-15(6-5-14(13)4-3-7-17)20-12-16-11-18(2)8-9-19-16/h5-6,10,16H,7-9,11-12H2,1-2H3
InChIKeyVZXZUMUBXAFSQY-UHFFFAOYSA-N
XLogP2.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine?
The IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine (CID 83134872) is 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine?
The canonical SMILES for 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine is Cc1cc(OCC2CN(C)CCO2)ccc1C#CCCl.
What is the InChIKey of 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine?
The InChIKey is VZXZUMUBXAFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-13-10-15(6-5-14(13)4-3-7-17)20-12-16-11-18(2)8-9-19-16/h5-6,10,16H,7-9,11-12H2,1-2H3.
What are the key properties of 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine?
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine has a molecular weight of 293.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine is sourced from PubChem (CID 83134872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).