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CAS 13159-99-4 N-[4-(DIMETHYLAMINO)BENZYL]-N-(4-METHOXYPHENYL)AMINE molecular structure lightbox
CAS RN: 13159-99-4

N-[4-(DIMETHYLAMINO)BENZYL]-N-(4-METHOXYPHENYL)AMINE

  • Product code: SSC-038767
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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 13159-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13159-99-4 / 4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline

Standard CAS: 13159-99-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13159-99-4
Multi CAS
No
Molecular Formula
C16H20N2O
Molecular Weight
256.340000
Exact Mass
256.157563
SMILES
CN(C)C1=CC=C(C=C1)CNC2=CC=C(C=C2)OC
InChI
InChI=1S/C16H20N2O/c1-18(2)15-8-4-13(5-9-15)12-17-14-6-10-16(19-3)11-7-14/h4-11,17H,12H2,1-3H3
InChIKey
RDKKBVHEHXPZQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.09
TPSA
24.5

LogP / Solubility

WLOGP
3.37
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

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

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