1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one

C18H28ClNO — CID 106867008

IUPAC1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
SMILESCCN(CC)C(CC)(CC)C(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-6-18(7-2,20(8-3)9-4)17(21)13-15-11-10-14(5)12-16(15)19/h10-12H,6-9,13H2,1-5H3
InChIKeyOYKFMDYQIHPLBU-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.66
Rot. Bonds8

About 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one

1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one (PubChem CID 106867008) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
PubChem CID106867008
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
SMILESCCN(CC)C(CC)(CC)C(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-6-18(7-2,20(8-3)9-4)17(21)13-15-11-10-14(5)12-16(15)19/h10-12H,6-9,13H2,1-5H3
InChIKeyOYKFMDYQIHPLBU-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
CID 106867133
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-(3,4-dichlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79061193
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 106868427
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
1-(2-chloro-5-fluorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 105394304
1-(4-chlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79062686
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
2-[(2-chloro-4-methylphenyl)methylamino]-N,N-diethylacetamide
CID 106863102

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one (CID 106867008) is 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one is CCN(CC)C(CC)(CC)C(=O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one?
The InChIKey is OYKFMDYQIHPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-6-18(7-2,20(8-3)9-4)17(21)13-15-11-10-14(5)12-16(15)19/h10-12H,6-9,13H2,1-5H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one?
1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one has a molecular weight of 309.88 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one is sourced from PubChem (CID 106867008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).