2-(6,7-Dimethoxy-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-ethanol hydrochloride

ID: ALA543800

Chembl Id: CHEMBL543800

PubChem CID: 13897464

Max Phase: Preclinical

Molecular Formula: C14H22ClNO3

Molecular Weight: 251.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CC(NCCO)CC2.Cl

Standard InChI:  InChI=1S/C14H21NO3.ClH/c1-17-13-8-10-3-4-12(15-5-6-16)7-11(10)9-14(13)18-2;/h8-9,12,15-16H,3-7H2,1-2H3;1H

Standard InChI Key:  WWDFQOMVGUULQH-UHFFFAOYSA-N

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: 251.33

Molecular Weight (Monoisotopic): 251.1521

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.71

CX LogP: 1.36

CX LogD: -0.91

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 0.11

References

1. Hall AW, Taylor RJ, Simmonds SH, Strange PG..  (1987)  Synthesis of some [N-(2-haloalkyl)amino]tetralin derivatives as potential irreversible labels for bovine anterior pituitary D2 dopamine receptors.,  30  (10): [PMID:3656361] [10.1021/jm00393a032]

Source

Source(1):

• Scientific Literature