3-(2-Dipropylamino-ethyl)-phenol

ID: ALA39845

PubChem CID: 3049326

Max Phase: Preclinical

Molecular Formula: C14H23NO

Molecular Weight: 221.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)CCc1cccc(O)c1

Standard InChI:  InChI=1S/C14H23NO/c1-3-9-15(10-4-2)11-8-13-6-5-7-14(16)12-13/h5-7,12,16H,3-4,8-11H2,1-2H3

Standard InChI Key:  ZNNWOWADALHHDU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.8305  -27.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459  -27.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528  -27.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6455  -26.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269  -26.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237  -27.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700  -27.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784  -27.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956  -27.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157  -25.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041  -28.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044  -27.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216  -27.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7304  -26.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953  -29.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037  -29.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA39845

   3-[2-(Dipropylamino) ethyl]phenol

2. Alternative Forms:

   

   ALA39845

   Phenol, m-(2-(dipropylamino)ethyl)-, hydrobromide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.34

Molecular Weight (Monoisotopic): 221.1780

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.70

CX Basic pKa: 10.61

CX LogP: 2.92

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.50

References

1. Gallagher G, Lavanchy PG, Webster CA, Wilson JW, Hieble JP, DeMarinis RM..  (1985)  4-[2-(Di-n-propylamino)ethyl]-2(3H)-indolone: a prejunctional dopamine receptor agonist.,  28  (10): [PMID:4045928] [10.1021/jm00148a028]

2. DeMarinis RM, Gallagher G, Hall RF, Franz RG, Webster C, Huffman WF, Schwartz MS, Kaiser C, Ross ST, Wilson JW..  (1986)  Syntheses and in vitro evaluation of 4-(2-aminoethyl)-2(3H)-indolones and related compounds as peripheral prejunctional dopamine receptor agonists.,  29  (6): [PMID:3712384] [10.1021/jm00156a010]

Source

Source(1):

• Scientific Literature