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CAS 1369529-80-5 S,S-bis(phenylMethyl)-1,2-CyclohexanediaMine molecular structure lightbox
CAS RN: 1369529-80-5

S,S-bis(phenylMethyl)-1,2-CyclohexanediaMine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260101 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1369529-80-5
  • Purity/Analytical Methods: >99.0%
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1369529-80-5 / trans-(1S,2S)-2-N,2-N-dibenzylcyclohexane-1,2-diamine

Standard CAS: 1369529-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369529-80-5
Multi CAS
No
Molecular Formula
C20H26N2
Molecular Weight
294.400000
Exact Mass
294.209599
SMILES
C1CC[C@@H]([C@H](C1)N)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H26N2/c21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,21H2/t19-,20-/m0/s1
InChIKey
SXCIGPQHVCQIFJ-PMACEKPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
92.36
TPSA
29.26

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.6
Consensus LogP
3.68
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

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)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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