CAS 1892-80-4|CAS 3736-08-1|Fenethylline|fenethylline hydrochloride|1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride|NSC 169872|Fenethylline ...

General Information

Structure

Molecular Formula

C₁₈H₂₄ClN₅O₂

Molecular Mass

377.86846

Exact Mass

377.16185271

Charge

InChI

InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H

InChIKey

MVXGSLGVWBVZCA-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl

Isomeric Smiles

Cl.O=c1n(c(=O)n(c2ncn(CCNC(Cc3ccccc3)C)c12)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.6605805

LogD (pH = 7.4)

-0.60641444

Log P

1.5196604

Molar Refractivity

96.342

Polarizability

36.16175

Polar Surface Area

70.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

FenethyllineNSC 169872Fenethylline HydrochlorideH 8147-[2-[(α-Methylphenethyl)amino]ethyl]theophylline HydrochlorideAmfetyline Hydrochloride7-[2-(1-Methyl-2-phenylethylamino)ethyl]theophylline HydrochlorideBiocaptonCaptagon Hydrochloride3,7-Dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]-1H-purine-2,6-dione Hydrochloride

IUPAC Traditional name

fenethylline hydrochloride

IUPAC name

1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

Names and Identifiers

Registration numbers

PubChem CID

102710

PubChem SID

16096473946505193

CAS Number

1892-80-43736-08-1