N,N-Dimethy1-2-[(1S,3R)-3-phenylcyclohexyl]ethanamine

ID: ALA4741498

PubChem CID: 162647125

Max Phase: Preclinical

Molecular Formula: C16H25N

Molecular Weight: 231.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC[C@H]1CCC[C@@H](c2ccccc2)C1

Standard InChI:  InChI=1S/C16H25N/c1-17(2)12-11-14-7-6-10-16(13-14)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3/t14-,16-/m1/s1

Standard InChI Key:  ZYBYYRNPRPPBBV-GDBMZVCRSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   11.1994   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023   -9.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2077   -7.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -9.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5969  -10.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887  -11.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776  -11.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747  -11.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830  -10.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915  -11.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0067  -11.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096  -11.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7014  -12.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903  -12.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9188   -7.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  6 10  1  6
  4  2  1  6
  3 16  1  0
  3 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741498

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 231.38

Molecular Weight (Monoisotopic): 231.1987

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.75

CX LogP: 4.09

CX LogD: 1.77

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: 0.04

References

1. Kopp N,Holtschulte C,Börgel F,Lehmkuhl K,Friedland K,Civenni G,Laurini E,Catapano CV,Pricl S,Humpf HU,Schepmann D,Wünsch B.  (2021)  Novel σ antagonists designed for tumor therapy: Structure - activity relationships of aminoethyl substituted cyclohexanes.,  210  [PMID:33148494] [10.1016/j.ejmech.2020.112950]

Source

Source(1):

• Scientific Literature