[email protected]
CAS 187101-94-6 N-Benzyl-N-butyl-3-methylaniline molecular structure lightbox
CAS RN: 187101-94-6

N-Benzyl-N-butyl-3-methylaniline

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250214 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-086950
GET A QUOTE
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: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 187101-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

187101-94-6 / N-benzyl-N-butyl-3-methylaniline

Standard CAS: 187101-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187101-94-6
Multi CAS
No
Molecular Formula
C18H23N
Molecular Weight
253.400000
Exact Mass
253.183050
SMILES
CCCCN(CC1=CC=CC=C1)C2=CC=CC(=C2)C
InChI
InChI=1S/C18H23N/c1-3-4-13-19(15-17-10-6-5-7-11-17)18-12-8-9-16(2)14-18/h5-12,14H,3-4,13,15H2,1-2H3
InChIKey
IVPGBARNBSACEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
83.58
TPSA
3.24

LogP / Solubility

WLOGP
4.8
MLOGP
4.23
XLogP3
5.2
Consensus LogP
4.74
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.86

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us