4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine

C16H20ClNO2 — CID 63214676

IUPAC4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
SMILESCc1cc(C#CCCl)ccc1OCCN1CCOCC1
InChIInChI=1S/C16H20ClNO2/c1-14-13-15(3-2-6-17)4-5-16(14)20-12-9-18-7-10-19-11-8-18/h4-5,13H,6-12H2,1H3
InChIKeyHKBJLZKFVPEWDR-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.30
Rot. Bonds4

About 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine

4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine (PubChem CID 63214676) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
PubChem CID63214676
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
SMILESCc1cc(C#CCCl)ccc1OCCN1CCOCC1
InChIInChI=1S/C16H20ClNO2/c1-14-13-15(3-2-6-17)4-5-16(14)20-12-9-18-7-10-19-11-8-18/h4-5,13H,6-12H2,1H3
InChIKeyHKBJLZKFVPEWDR-UHFFFAOYSA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.30
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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Related Compounds

3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 10482177
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-[2-(2,3-difluoro-4-methylphenoxy)ethyl]morpholine
CID 123286014
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
4-[3-(4-tert-butyl-2-methylphenoxy)propyl]morpholine
CID 2582852
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine (CID 63214676) is 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine is Cc1cc(C#CCCl)ccc1OCCN1CCOCC1.
What is the InChIKey of 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine?
The InChIKey is HKBJLZKFVPEWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-14-13-15(3-2-6-17)4-5-16(14)20-12-9-18-7-10-19-11-8-18/h4-5,13H,6-12H2,1H3.
What are the key properties of 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine?
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine has a molecular weight of 293.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine is sourced from PubChem (CID 63214676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).