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CAS 119-95-9 N-(2-CYANOETHYL)-N-(2-HYDROXYETHYL)-M-TOLUIDINE molecular structure lightbox
CAS RN: 119-95-9

N-(2-CYANOETHYL)-N-(2-HYDROXYETHYL)-M-TOLUIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260123 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS119-95-9
  • Purity/Analytical Methods: >99.0%
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119-95-9 / 3-[N-(2-hydroxyethyl)-3-methylanilino]propanenitrile

Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]- | 3-(N-(2-Hydroxyethyl)-m-toluidino)propionitrile | N-(2-Hydroxyethyl)-N-(2-cyanoethyl)-m-toluidine

Standard CAS: 119-95-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119-95-9
Multi CAS
Yes
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
SMILES
CC1=CC(=CC=C1)N(CCC#N)CCO
InChI
InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
InChIKey
OSNNWHRYDJYFJL-UHFFFAOYSA-N
Synonyms
Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]- 3-(N-(2-Hydroxyethyl)-m-toluidino)propionitrile N-(2-Hydroxyethyl)-N-(2-cyanoethyl)-m-toluidine EINECS 204-360-1 NSC 329205

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.71
TPSA
47.26

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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