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CAS 1094646-28-2 N-1-Benzyl-N-1,2-dimethyl-1,4-benzenediamine molecular structure lightbox
CAS RN: 1094646-28-2

N-1-Benzyl-N-1,2-dimethyl-1,4-benzenediamine

  • Product code: SSC-010846
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1094646-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1094646-28-2 / 1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine

N1-Benzyl-N1,2-dimethylbenzene-1,4-diamine | N-1-Benzyl-N-1,2-dimethyl-1,4-benzenediamine | 1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine

Standard CAS: 1094646-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094646-28-2
Multi CAS
No
Molecular Formula
C15H18N2
Molecular Weight
226.320000
Exact Mass
226.146999
SMILES
CC1=C(C=CC(=C1)N)N(C)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2/c1-12-10-14(16)8-9-15(12)17(2)11-13-6-4-3-5-7-13/h3-10H,11,16H2,1-2H3
InChIKey
PAYUBRVHTJEMGH-UHFFFAOYSA-N
Synonyms
N1-Benzyl-N1,2-dimethylbenzene-1,4-diamine N-1-Benzyl-N-1,2-dimethyl-1,4-benzenediamine 1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine MFCD11214012 SCHEMBL19788684

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.14
TPSA
29.26

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.82

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

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