(R)-1-Benzyl-N,N-dimethylpyrrolidin-3-amine - CAS 1235437-44-1

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Product Information

Canonical SMILES
CN(C)[C@H]1CN(CC2=CC=CC=C2)CC1
InChI Key
SOTUMZCQANFRAM-CYBMUJFWSA-N
MDL
MFCD11114423
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P280
Hazard Statements
H302-H317

Physicochemical Properties

Num. heavy atoms
15
Num. arom. heavy atoms
6
Fraction Csp3
0.54
Num. rotatable bonds
3
Num. H-bond acceptors
2.0
Num. H-bond donors
0.0
Molar Refractivity
67.84
TPSA
6.48 Ų

Lipophilicity

Log Po/w (iLOGP)
2.83
Log Po/w (XLOGP3)
1.99
Log Po/w (WLOGP)
1.29
Log Po/w (MLOGP)
2.02
Log Po/w (SILICOS-IT)
1.82
Consensus Log Po/w
1.99

Pharmacokinetics

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 Inhibitor
No
Log Kp (skin permeation)
-6.13 cm/s

Pharmacokinetics

Lipinski
0.0
Ghose
None
Veber
0.0
Egan
0.0
Muegge
0.0
Bioavailability Score
0.55

Medicinal Chemistry

PAINS
0.0 alert
Brenk
0.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<1.0
Synthetic Accessibility
1.88
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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