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CAS 1353954-52-5 Bis-(4-Methyl-benzyl)-pyrrolidin-2-ylMethyl-aMine hydrochloride molecular structure lightbox
CAS RN: 1353954-52-5

Bis-(4-Methyl-benzyl)-pyrrolidin-2-ylMethyl-aMine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353954-52-5
  • Purity/Analytical Methods: >99.0%
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1353954-52-5 / N,N-bis[(4-methylphenyl)methyl]-1-pyrrolidin-2-ylmethanamine;hydrochloride

Standard CAS: 1353954-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353954-52-5
Multi CAS
No
Molecular Formula
C21H29ClN2
Molecular Weight
344.900000
Exact Mass
344.201927
SMILES
CC1=CC=C(C=C1)CN(CC2CCCN2)CC3=CC=C(C=C3)C.Cl
InChI
InChI=1S/C21H28N2.ClH/c1-17-5-9-19(10-6-17)14-23(16-21-4-3-13-22-21)15-20-11-7-18(2)8-12-20;/h5-12,21-22H,3-4,13-16H2,1-2H3;1H
InChIKey
CLVAUZUPSXYZQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
104.74
TPSA
15.27

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.48
Consensus LogP
4.31
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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