1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one

C15H22ClNO — CID 107559878

IUPAC1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1ccc(C)c(Cl)c1)N(C)C
InChIInChI=1S/C15H22ClNO/c1-6-15(7-2,17(4)5)14(18)12-9-8-11(3)13(16)10-12/h8-10H,6-7H2,1-5H3
InChIKeySBMMIVSJXQCRET-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one

1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one (PubChem CID 107559878) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
PubChem CID107559878
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1ccc(C)c(Cl)c1)N(C)C
InChIInChI=1S/C15H22ClNO/c1-6-15(7-2,17(4)5)14(18)12-9-8-11(3)13(16)10-12/h8-10H,6-7H2,1-5H3
InChIKeySBMMIVSJXQCRET-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79061193
1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 107559877
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146005832
N-(1-aminopropan-2-yl)-3-chloro-N,4-dimethylbenzamide
CID 119583428
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
(3-chloro-4-methylphenyl)-[4-(dimethylamino)phenyl]methanone
CID 103693754
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one (CID 107559878) is 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one is CCC(CC)(C(=O)c1ccc(C)c(Cl)c1)N(C)C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The InChIKey is SBMMIVSJXQCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-6-15(7-2,17(4)5)14(18)12-9-8-11(3)13(16)10-12/h8-10H,6-7H2,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one has a molecular weight of 267.80 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(dimethylamino)-2-ethylbutan-1-one is sourced from PubChem (CID 107559878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).