CAS RN: 906352-81-6

1-Methyl-5-[(methylamino)methyl]indoline

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  • Product code: starshine_CAS906352-81-6
  • Purity/Analytical Methods: >99.0%
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906352-81-6 / N-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)methanamine

Standard CAS: 906352-81-6 Multi CAS: Yes

Basic Information

CAS
906352-81-6
Multi CAS
Yes
Molecular Formula
C11H16N2
Molecular Weight
176.260000
Exact Mass
176.131349
InChI
InChI=1S/C11H16N2/c1-12-8-9-3-4-11-10(7-9)5-6-13(11)2/h3-4,7,12H,5-6,8H2,1-2H3
InChIKey
QPUPWFNEDMKWGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.18
TPSA
15.27

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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