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CAS 16350-96-2 N-benzylcyclohexanamine.hydrochloride molecular structure lightbox
CAS RN: 16350-96-2

N-benzylcyclohexanamine.hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250701 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS16350-96-2
  • Purity/Analytical Methods: >99.0%
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16350-96-2 / N-benzylcyclohexanamine;hydrochloride

Standard CAS: 16350-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16350-96-2
Multi CAS
No
Molecular Formula
C13H20ClN
Molecular Weight
225.760000
Exact Mass
225.128427
SMILES
C1CCC(CC1)NCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H19N.ClH/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;/h1,3-4,7-8,13-14H,2,5-6,9-11H2;1H
InChIKey
JXIRAQIPRWLSTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.4
TPSA
12.03

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.53
Consensus LogP
3.39
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-1.59

Drug-likeness / Medicinal Chemistry

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

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