![CAS 1956323-97-9 2-Benzyl-octahydro-cyclopenta[c]pyrrol-4-ylamine dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB73125958(1).gif)
CAS RN: 1956323-97-9
2-Benzyl-octahydro-cyclopenta[c]pyrrol-4-ylamine dihydrochloride
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1956323-97-9
- Purity/Analytical Methods: >99.0%
1956323-97-9 / 2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
Basic Information
CAS
1956323-97-9
Multi CAS
No
Molecular Formula
C14H22Cl2N2
Molecular Weight
289.200000
Exact Mass
288.116004
SMILES
C1CC(C2C1CN(C2)CC3=CC=CC=C3)N.Cl.Cl
InChI
InChI=1S/C14H20N2.2ClH/c15-14-7-6-12-9-16(10-13(12)14)8-11-4-2-1-3-5-11;;/h1-5,12-14H,6-10,15H2;2*1H
InChIKey
DMMZXRNKJANUQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.4
TPSA
29.26
LogP / Solubility
WLOGP
2.7
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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