[email protected]
CAS 148-87-8 N-(2-Cyanoethyl)-N-ethylaniline molecular structure lightbox
CAS RN: 148-87-8

N-(2-Cyanoethyl)-N-ethylaniline

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260623 5g / 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTC0451
  • Purity/Analytical Methods: >98.0%(GC)(T)
GET A QUOTE

148-87-8 / 3-(N-ethylanilino)propanenitrile

Standard CAS: 148-87-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
148-87-8
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
CCN(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
InChIKey
WYRNRZQRKCXPLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
54.56
TPSA
27.03

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
2.6
Consensus LogP
2.39
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us