CAS RN: 2635339-86-3
(1R,2R)-N1,N1-Dimethyl-1,2-diphenylethane-1,2-diamine dihydrochloride
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- Product code: starshine_CAS2635339-86-3
- Purity/Analytical Methods: >99.0%
2635339-86-3 / (1R,2R)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;dihydrochloride
Basic Information
CAS
2635339-86-3
Multi CAS
No
Molecular Formula
C16H22Cl2N2
Molecular Weight
313.300000
Exact Mass
312.116004
SMILES
CN(C)[C@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)N.Cl.Cl
InChI
InChI=1S/C16H20N2.2ClH/c1-18(2)16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;;/h3-12,15-16H,17H2,1-2H3;2*1H/t15-,16-;;/m1../s1
InChIKey
BCDPUDZKKDUMBV-UWGSCQAASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.74
TPSA
29.26
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.83
Consensus LogP
3.68
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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