(R)-N-(4-(Benzyloxy)benzyl)-N-methyl-1-(naphthalen-1-yl)ethanamine

ID: ALA2426523

PubChem CID: 72708684

Max Phase: Preclinical

Molecular Formula: C27H27NO

Molecular Weight: 381.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H27NO/c1-21(26-14-8-12-24-11-6-7-13-27(24)26)28(2)19-22-15-17-25(18-16-22)29-20-23-9-4-3-5-10-23/h3-18,21H,19-20H2,1-2H3/t21-/m1/s1

Standard InChI Key:  BVHFUZSLTYUJLY-OAQYLSRUSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2426523

   (1R)-N-[(4-benzyloxyphenyl)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: 381.52

Molecular Weight (Monoisotopic): 381.2093

AlogP: 6.61

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.17

CX LogP: 6.61

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.87

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