N-((2,2-dimethyl-2H-chromen-7-yl)methyl)propan-2-amine hydrochloride

ID: ALA2229468

PubChem CID: 76325987

Max Phase: Preclinical

Molecular Formula: C15H22ClNO

Molecular Weight: 231.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NCc1ccc2c(c1)OC(C)(C)C=C2.Cl

Standard InChI:  InChI=1S/C15H21NO.ClH/c1-11(2)16-10-12-5-6-13-7-8-15(3,4)17-14(13)9-12;/h5-9,11,16H,10H2,1-4H3;1H

Standard InChI Key:  AMRBEYLOCVADKT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   17.2373  -15.3450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8056  -13.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3949  -13.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9884  -13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8056  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109  -15.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109  -13.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2161  -13.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2145  -14.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9188  -15.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6251  -14.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6227  -13.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9179  -13.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3291  -13.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0381  -13.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445  -13.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4535  -13.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7419  -12.7518    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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  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: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 3.21

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: 1.00

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