1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one

C14H14ClNO2 — CID 155577166

IUPAC1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)C1CNC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H14ClNO2/c1-2-13(17)14-8-16-12(9-18-14)7-10-3-5-11(15)6-4-10/h1,3-6,12,14,16H,7-9H2
InChIKeyXEXQFTNMGLPTGS-UHFFFAOYSA-N
MW263.72 g/mol
LogP1.44
Rot. Bonds3

About 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one

1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one (PubChem CID 155577166) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one
PubChem CID155577166
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)C1CNC(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H14ClNO2/c1-2-13(17)14-8-16-12(9-18-14)7-10-3-5-11(15)6-4-10/h1,3-6,12,14,16H,7-9H2
InChIKeyXEXQFTNMGLPTGS-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol
CID 170360607
(5S)-5-[(4-chlorophenyl)methyl]-2-phenylmorpholine
CID 169042690
3-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]pentan-3-ol
CID 155765794
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 126641966
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholine;hydrochloride
CID 155765890
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfinylmethyl)morpholine
CID 170360871
ethyl 2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]acetate
CID 170364767
1-[[5-[(4-chlorophenyl)methyl]morpholin-2-yl]methyl]piperidin-2-one
CID 155577011
methyl 3-[[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]methylsulfonyl]propanoate
CID 169321080
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholine
CID 155765827
5-[(4-chlorophenyl)methyl]-2-methylmorpholin-3-one
CID 154520608
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)morpholine
CID 163211298

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one (CID 155577166) is 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one is C#CC(=O)C1CNC(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one?
The InChIKey is XEXQFTNMGLPTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-2-13(17)14-8-16-12(9-18-14)7-10-3-5-11(15)6-4-10/h1,3-6,12,14,16H,7-9H2.
What are the key properties of 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one?
1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one has a molecular weight of 263.72 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methyl]morpholin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 155577166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).