1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one

C16H22ClNO2 — CID 107559877

IUPAC1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
SMILESCCC(C)(C(=O)c1ccc(C)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C16H22ClNO2/c1-4-16(3,18-7-9-20-10-8-18)15(19)13-6-5-12(2)14(17)11-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyVBEFDQVYCDHUCM-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one

1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one (PubChem CID 107559877) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
PubChem CID107559877
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
SMILESCCC(C)(C(=O)c1ccc(C)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C16H22ClNO2/c1-4-16(3,18-7-9-20-10-8-18)15(19)13-6-5-12(2)14(17)11-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyVBEFDQVYCDHUCM-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 15702405
1-(3-fluoro-5-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 79705373
2-methyl-1-(5-methylthiophen-3-yl)-2-morpholin-4-ylbutan-1-one
CID 79065462
1-(2,5-dichlorophenyl)-3-methyl-3-morpholin-4-ylpentan-2-one
CID 79057317
1-(2-fluoro-4,6-dimethylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 106880851
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 106761832
1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 107559878
2-methyl-2-morpholin-4-ylbutanoic acid
CID 43803225
(3-chloro-4-methylphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 107559961
2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one
CID 79065128
2-methyl-1-(2-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 66596867
2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one
CID 23325710

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one (CID 107559877) is 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one is CCC(C)(C(=O)c1ccc(C)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one?
The InChIKey is VBEFDQVYCDHUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-4-16(3,18-7-9-20-10-8-18)15(19)13-6-5-12(2)14(17)11-13/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one?
1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 107559877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).