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CAS 106498-32-2 (S)-3-Methyl-2-phenylbutylamine molecular structure lightbox
CAS RN: 106498-32-2

(S)-3-Methyl-2-phenylbutylamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260120 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS106498-32-2
  • Purity/Analytical Methods: >99.0%
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106498-32-2 / (2S)-3-methyl-2-phenylbutan-1-amine

3-methyl-2-phenylbutan-1-amine | RefChem:503709 | 886-580-3

Standard CAS: 106498-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106498-32-2
Multi CAS
Yes
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
SMILES
CC(C)[C@H](CN)C1=CC=CC=C1
InChI
InChI=1S/C11H17N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3/t11-/m0/s1
InChIKey
VDMAQVANUGNDOM-NSHDSACASA-N
Synonyms
3-methyl-2-phenylbutan-1-amine RefChem:503709 886-580-3 3-Methyl-2-phenylbutylamine CHEMBL476107

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.08
TPSA
26.02

LogP / Solubility

WLOGP
2.38
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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