CAS 19716-56-4|1-benzyl-1,2,3,4-tetrahydroisoquinoline|1-Benzyl-1,2,3,4-tetrahydroisoquinoline|1BnTIQ|1-Benzyl-1,2,3,4-tetrahydro-isoquinoline|(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline|(RS)-1-ben...

General Information

Structure

Molecular Formula

C₁₆H₁₇N

Molecular Mass

223.31288

Exact Mass

223.13609955

Charge

InChI

InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2

InChIKey

YRYCIFUZSUMAAY-UHFFFAOYSA-N

Canonic Smiles

c1ccc(cc1)CC1NCCc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)CCNC2Cc1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

1.81

LogD (pH = 5.5)

0.52

Log P

3.64

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.25

Polar Surface Area

12.03

Polarizability

26.19

Molar Refractivity

71.65

LOG S

-2.88

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-benzyl-1,2,3,4-tetrahydroisoquinoline

Synonyms

1-Benzyl-1,2,3,4-tetrahydroisoquinoline1-Benzyl-1,2,3,4-tetrahydro-isoquinoline(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline1BnTIQ(R,S)-Tetrahydrobenzylisoquinoline

IUPAC Traditional name

1BnTIQ

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID