[email protected]
CAS 104226-31-5 N-1-Benzyl-N-1-methyl-1,4-benzenediamine molecular structure lightbox
CAS RN: 104226-31-5

N-1-Benzyl-N-1-methyl-1,4-benzenediamine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104226-31-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104226-31-5 / 4-N-benzyl-4-N-methylbenzene-1,4-diamine

N1-Benzyl-N1-methylbenzene-1,4-diamine | RefChem:831430 | 103-775-4

Standard CAS: 104226-31-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104226-31-5
Multi CAS
No
Molecular Formula
C14H16N2
Molecular Weight
212.290000
Exact Mass
212.131349
SMILES
CN(CC1=CC=CC=C1)C2=CC=C(C=C2)N
InChI
InChI=1S/C14H16N2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14/h2-10H,11,15H2,1H3
InChIKey
IHDXFVHLQONBFX-UHFFFAOYSA-N
Synonyms
N1-Benzyl-N1-methylbenzene-1,4-diamine RefChem:831430 103-775-4 1-N-benzyl-1-N-methylbenzene-1,4-diamine MFCD07365102

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.4
TPSA
29.26

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3.5
Consensus LogP
2.99
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
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] H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us