8018-3301 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine

8018-3301 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine
8018-3301 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-3301
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine

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

8018-3301

Molecular Formula

C17H15NO2 (C17 H15 NO2)

Compound Name

N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenyl-2-propynyl)amine

IUPAC name

[(2H-13-benzodioxol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine

SMILES

C(c(cc1)cc2c1OCO2)NCC#Cc1ccccc1

InChI

InChI=1S/C17H15NO2/c1-2-5-14(6-3-1)7-4-10-18-12-15-8-9-16-17(11-15)20-13-19-16/h1-3,5-6,8-9,11,18H,10,12-13H2

InChI Key

QHRPUMISCUNQQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06752633

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

265.31

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.483

Distribution Coefficient, logD

3.266

Water Solubility, LogSw

-3.57

Polar Surface Area

28.961

Acid Dissociation Constant (pKa)

26.89

Base Dissociation Constant (pKb)

7.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

8018-3301 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-3301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-3301?
Check Price and Availability of 8018-3301, 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 8018-3301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-3301
  • 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 8018-3301 available by request