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CAS 1427475-17-9 N-(3-Indolinylmethyl)benzylamine molecular structure lightbox
CAS RN: 1427475-17-9

N-(3-Indolinylmethyl)benzylamine

  • Product code: SSC-053931
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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 1427475-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1427475-17-9 / N-benzyl-1-(2,3-dihydro-1H-indol-3-yl)methanamine

Standard CAS: 1427475-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427475-17-9
Multi CAS
No
Molecular Formula
C16H18N2
Molecular Weight
238.330000
Exact Mass
238.146999
SMILES
C1C(C2=CC=CC=C2N1)CNCC3=CC=CC=C3
InChI
InChI=1S/C16H18N2/c1-2-6-13(7-3-1)10-17-11-14-12-18-16-9-5-4-8-15(14)16/h1-9,14,17-18H,10-12H2
InChIKey
INGHOQQVVBBPJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.82
TPSA
24.06

LogP / Solubility

WLOGP
2.99
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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