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

C16H20ClNO3 — CID 104706832

IUPAC2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
SMILESCOc1ccc(OCC2CN(C)CCO2)c(C#CCCl)c1
InChIInChI=1S/C16H20ClNO3/c1-18-8-9-20-15(11-18)12-21-16-6-5-14(19-2)10-13(16)4-3-7-17/h5-6,10,15H,7-9,11-12H2,1-2H3
InChIKeyIBDGYYJKIIHZMS-UHFFFAOYSA-N
MW309.79 g/mol
LogP1.99
Rot. Bonds4

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

2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine (PubChem CID 104706832) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
PubChem CID104706832
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
SMILESCOc1ccc(OCC2CN(C)CCO2)c(C#CCCl)c1
InChIInChI=1S/C16H20ClNO3/c1-18-8-9-20-15(11-18)12-21-16-6-5-14(19-2)10-13(16)4-3-7-17/h5-6,10,15H,7-9,11-12H2,1-2H3
InChIKeyIBDGYYJKIIHZMS-UHFFFAOYSA-N
XLogP1.99
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
CID 83134872
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine
CID 79182986
3-[2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83134489
2-[(2,4-dimethylphenoxy)methyl]-4-methylmorpholine
CID 79182676
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
(2S)-2-[(4-chloro-2-iodophenoxy)methyl]-4-methylmorpholine
CID 58005244
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
1-[3-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 79166369
1-[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 79172273
2-[(2-chloro-5-fluorophenoxy)methyl]-4-methylmorpholine
CID 114264381

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine?
The IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine (CID 104706832) is 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine?
The canonical SMILES for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine is COc1ccc(OCC2CN(C)CCO2)c(C#CCCl)c1.
What is the InChIKey of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine?
The InChIKey is IBDGYYJKIIHZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-18-8-9-20-15(11-18)12-21-16-6-5-14(19-2)10-13(16)4-3-7-17/h5-6,10,15H,7-9,11-12H2,1-2H3.
What are the key properties of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine?
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine has a molecular weight of 309.79 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine is sourced from PubChem (CID 104706832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).