(R)-N-(4-tert-Butyl-2,6-dimethylbenzyl)-N-methyl-1-(naphthalen-1-yl)ethanamine

ID: ALA2426533

PubChem CID: 72708725

Max Phase: Preclinical

Molecular Formula: C26H33N

Molecular Weight: 359.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(C)(C)C)cc(C)c1CN(C)[C@H](C)c1cccc2ccccc12

Standard InChI:  InChI=1S/C26H33N/c1-18-15-22(26(4,5)6)16-19(2)25(18)17-27(7)20(3)23-14-10-12-21-11-8-9-13-24(21)23/h8-16,20H,17H2,1-7H3/t20-/m1/s1

Standard InChI Key:  WXCGLKJLEYYBFB-HXUWFJFHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2426533

   (1R)-N-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-N-methyl-1-(1-naphthyl)ethanamine

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: 359.56

Molecular Weight (Monoisotopic): 359.2613

AlogP: 6.95

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.52

CX LogP: 7.62

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.79

References

1. Thvedt TH, Kaasa K, Sundby E, Charnock C, Hoff BH..  (2013)  Chiral N-benzyl-N-methyl-1-(naphthalen-1-yl)ethanamines and their in vitro antifungal activity against Cryptococcus neoformans, Trichophyton mentagrophytes and Trichophyton rubrum.,  68  [PMID:24051242] [10.1016/j.ejmech.2013.07.043]

Source

Source(1):

• Scientific Literature