2-(4-benzylpiperidin-1-yl)ethanamine

ID: ALA3780926

Chembl Id: CHEMBL3780926

Cas Number: 25842-32-4

PubChem CID: 2779831

Max Phase: Preclinical

Molecular Formula: C14H22N2

Molecular Weight: 218.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCN1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2

Standard InChI Key:  PCNDXYHWLSHXMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780926

   2-(4-Benzylpiperidin-1-yl)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: 218.34

Molecular Weight (Monoisotopic): 218.1783

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.50

CX LogP: 2.11

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.62

References

1. Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M..  (2016)  Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.,  59  (3): [PMID:26824386] [10.1021/acs.jmedchem.5b01772]

Source

Source(1):

• Scientific Literature