4-(2-Dimethylamino-ethyl)-benzene-1,2-diol

ID: ALA347228

Chembl Id: CHEMBL347228

Cas Number: 21581-37-3

PubChem CID: 152427

Max Phase: Preclinical

Molecular Formula: C10H15NO2

Molecular Weight: 181.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C10H15NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3-4,7,12-13H,5-6H2,1-2H3

Standard InChI Key:  XJTVXBWTYZCUJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA347228

   N,N-Dimethyldopamine

2. Alternative Forms:

   

   ALA347228

   N,N-Dimethyldopamine hydrochloride

Molecule Features

Natural Product: Yes

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: 181.24

Molecular Weight (Monoisotopic): 181.1103

AlogP: 1.20

#Rotatable Bonds: 3

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.74

CX Basic pKa: 8.92

CX LogP: 1.04

CX LogD: -0.18

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.47

References

1. Hamada A, Chang YA, Uretsky N, Miller DD..  (1984)  Dopaminergic agonists: comparative actions of amine and sulfonium analogues of dopamine.,  27  (5): [PMID:6143827] [10.1021/jm00371a021]

2. Cannon JG, Hsu FL, Long JP, Flynn JR, Costall B, Naylor RJ..  (1978)  Preparation and biological actions of some symmetrically N,N-disubstituted dopamines.,  21  (3): [PMID:564406] [10.1021/jm00201a002]

Source

Source(1):

• Scientific Literature