Isopropyl[2-(8-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethyl]amine Hydrochloride

ID: ALA2229472

PubChem CID: 46918639

Max Phase: Preclinical

Molecular Formula: C17H26ClNO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CCNC(C)C)cc2c1OC(C)(C)C=C2.Cl

Standard InChI:  InChI=1S/C17H25NO2.ClH/c1-12(2)18-9-7-13-10-14-6-8-17(3,4)20-16(14)15(11-13)19-5;/h6,8,10-12,18H,7,9H2,1-5H3;1H

Standard InChI Key:  JDHNDTJZZXPIPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   28.5582  -10.6400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.9013   -8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4906   -7.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0841   -8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9013   -8.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6066   -9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6066   -7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3118   -8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3102   -8.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0145   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7208   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7184   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0136   -7.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4289   -9.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4297  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1378  -10.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0116   -6.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7183   -6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8451  -10.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5532  -10.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8443   -9.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  4  1  0
  2  5  1  0
  2  7  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
M  END

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: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.23

CX LogP: 3.34

CX LogD: 0.65

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: 1.45

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source

Source(1):

• Scientific Literature