5689-0005 Screening compound: N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline

5689-0005 Screening compound: N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline
5689-0005 Screening compound: N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 5689-0005
N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5689-0005

Molecular Formula

C17H18ClN (C17 H18 ClN)

Compound Name

N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline

IUPAC name

N-[1-(4-chlorophenyl)but-3-en-1-yl]-2-methylaniline

SMILES

Cc(cccc1)c1NC(CC=C)c(cc1)ccc1Cl

InChI

InChI=1S/C17H18ClN/c1-3-6-17(14-9-11-15(18)12-10-14)19-16-8-5-4-7-13(16)2/h3-5,7-12,17,19H,1,6H2,2H3/t17-/m0/s1

InChI Key

FHMGKWLFCRSMCU-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03075612

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

271.79

Hydrogen Bond Acceptors Count

0.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

5.230

Distribution Coefficient, logD

5.230

Water Solubility, LogSw

-6.05

Polar Surface Area

9.406

Acid Dissociation Constant (pKa)

19.21

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

5689-0005 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-Aging Library (44940 compounds)

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Infections
  • Immune system
  • animal
  • Cardiovascular
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5689-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5689-0005?
Check Price and Availability of 5689-0005, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5689-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5689-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5689-0005
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5689-0005 available by request