2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one

C14H19Cl2NO — CID 44542809

IUPAC2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one
SMILESCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3
InChIKeyJYBXLCIZWPNCMU-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.34
Rot. Bonds4

About 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one

2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one (PubChem CID 44542809) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one
PubChem CID44542809
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one
SMILESCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3
InChIKeyJYBXLCIZWPNCMU-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bupropion
CID 444
Bupropion Hydrochloride
CID 62884
Bupropion Hydrobromide
CID 11984562
Hydroxybupropion
CID 446
3-Chloromethcathinone hydrochloride
CID 90645589
(R)-Bupropion
CID 688387
3-Cec
CID 90645581
2-(Tert-butylamino)-1-(3-chlorophenyl)butan-1-one
CID 3027752
2-(Tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(Tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
CID 44543273
1-(3-Chlorophenyl)-2-(dimethylamino)propan-1-one
CID 43794735
Clephedrone
CID 82100418

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one (CID 44542809) is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one is CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one?
The InChIKey is JYBXLCIZWPNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one?
2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one has a molecular weight of 288.22 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 44542809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).