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CAS 116233-13-7 3,4-BIS(1-METHYLETHYL)-BENZENAMINE molecular structure lightbox
CAS RN: 116233-13-7

3,4-BIS(1-METHYLETHYL)-BENZENAMINE

  • Product code: SSC-016348
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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 116233-13-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116233-13-7 / 3,4-di(propan-2-yl)aniline

3,4-Di(propan-2-yl)aniline | DTXSID80557143 | RefChem:270730

Standard CAS: 116233-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116233-13-7
Multi CAS
No
Molecular Formula
C12H19N
Molecular Weight
177.290000
Exact Mass
177.151750
SMILES
CC(C)C1=C(C=C(C=C1)N)C(C)C
InChI
InChI=1S/C12H19N/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h5-9H,13H2,1-4H3
InChIKey
YQBCQWYZOXZDAI-UHFFFAOYSA-N
Synonyms
3,4-Di(propan-2-yl)aniline DTXSID80557143 RefChem:270730 DTXCID20507925 3,4-bis(propan-2-yl)aniline

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.03
TPSA
26.02

LogP / Solubility

WLOGP
3.52
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-1.31

Drug-likeness / Medicinal Chemistry

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

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