(R)-1-(4-tert-Butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)ethanamine

ID: ALA2426538

PubChem CID: 72708762

Max Phase: Preclinical

Molecular Formula: C24H29N

Molecular Weight: 331.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccc(C(C)(C)C)cc1)N(C)Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C24H29N/c1-18(19-13-15-22(16-14-19)24(2,3)4)25(5)17-21-11-8-10-20-9-6-7-12-23(20)21/h6-16,18H,17H2,1-5H3/t18-/m1/s1

Standard InChI Key:  KDQZVKMGGXHOSY-GOSISDBHSA-N

Molfile:  

     RDKit          2D

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    1.9496   -5.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7773   -4.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -4.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -3.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993   -1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
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 19 20  2  0
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 13 21  1  1
 18 22  1  0
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 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2426538

   (1R)-1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)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: 331.50

Molecular Weight (Monoisotopic): 331.2300

AlogP: 6.33

#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: 9.35

CX LogP: 6.59

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.12

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