General Information of the Compound
Compound ID
CP0455291
Compound Name
2-(N-tert-Butylamino)propiophenone
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Synonyms
2-(N-tert-Butylamino)propiophenone
AC1MIL82
AKOS022329747
BDBM50302912
CHEMBL569699
JQNSRSIGKZYQAA-UHFFFAOYSA-N
SCHEMBL769768
alpha-(tert-Butylamino)propiophenone
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Structure
Formula
C13H19NO
Molecular Weight
205.301
Canonical SMILES
CC(NC(C)(C)C)C(=O)c1ccccc1
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InChI
InChI=1S/C13H19NO/c1-10(14-13(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,14H,1-4H3
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InChIKey
JQNSRSIGKZYQAA-UHFFFAOYSA-N
Physicochemical Property
logP
2.6459
Rotatable Bonds
3
Heavy Atom Count
15
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3047299
ChEMBL ID
CHEMBL569699
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 2310 nM
   TI
   LI
   LO
   TS
2
Ki = 5730 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 8700 nM
   TI
   LI
   LO
   TS
2
Ki = 5700 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(N-tert-Butylamino)propiophenone )
Drug Name 2-(N-tert-Butylamino)propiophenone
Target(s)
Dopamine transporter (DAT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor