2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine

C16H20ClNO2 — CID 79182986

IUPAC2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine
SMILESCN1CCOC(COc2ccc(C#CCCCl)cc2)C1
InChIInChI=1S/C16H20ClNO2/c1-18-10-11-19-16(12-18)13-20-15-7-5-14(6-8-15)4-2-3-9-17/h5-8,16H,3,9-13H2,1H3
InChIKeyIEXQKDLBBMNYSZ-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.38
Rot. Bonds4

About 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine

2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine (PubChem CID 79182986) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine
PubChem CID79182986
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine
SMILESCN1CCOC(COc2ccc(C#CCCCl)cc2)C1
InChIInChI=1S/C16H20ClNO2/c1-18-10-11-19-16(12-18)13-20-15-7-5-14(6-8-15)4-2-3-9-17/h5-8,16H,3,9-13H2,1H3
InChIKeyIEXQKDLBBMNYSZ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
4-[3-[(4-methylmorpholin-2-yl)methoxy]phenyl]but-3-yn-1-ol
CID 79183075
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
CID 83134872
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
3-[2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83134489
3-[3-fluoro-5-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 81325966
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
CID 104706832
N-[1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79171845
(1S)-1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]propan-1-ol
CID 79172364
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
N-[[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 79166000
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine?
The IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine (CID 79182986) is 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine?
The canonical SMILES for 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine is CN1CCOC(COc2ccc(C#CCCCl)cc2)C1.
What is the InChIKey of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine?
The InChIKey is IEXQKDLBBMNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-18-10-11-19-16(12-18)13-20-15-7-5-14(6-8-15)4-2-3-9-17/h5-8,16H,3,9-13H2,1H3.
What are the key properties of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine?
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine has a molecular weight of 293.79 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-4-methylmorpholine is sourced from PubChem (CID 79182986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).