3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one

C13H17Cl2NO — CID 116558013

IUPAC3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(C)(C)NCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-13(2,3)16-7-6-12(17)9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBINGJSRYRCRHLN-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.95
Rot. Bonds4

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

3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one (PubChem CID 116558013) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
PubChem CID116558013
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(C)(C)NCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-13(2,3)16-7-6-12(17)9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBINGJSRYRCRHLN-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116558007
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
1-(3-aminophenyl)-3-(tert-butylamino)propan-1-one
CID 96658922
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293
3-(tert-butylamino)-1-(3-ethylphenyl)propan-1-one
CID 116557940
1-(3,4-dichlorophenyl)-3-(4-ethylsulfanylanilino)propan-1-one
CID 17383296
3-(2-bromoanilino)-1-(3,4-dichlorophenyl)propan-1-one
CID 7237164
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one (CID 116558013) is 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one is CC(C)(C)NCCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is BINGJSRYRCRHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-13(2,3)16-7-6-12(17)9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one?
3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 274.19 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 116558013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).