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CAS 1183770-78-6 2-(3,5-DIMETHYLPHENYL)PROPAN-2-AMINE molecular structure lightbox
CAS RN: 1183770-78-6

2-(3,5-DIMETHYLPHENYL)PROPAN-2-AMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1183770-78-6
  • Purity/Analytical Methods: >99.0%
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1183770-78-6 / 2-(3,5-dimethylphenyl)propan-2-amine

2-(3,5-dimethylphenyl)propan-2-amine | 2-(35-dimethylphenyl)propan-2-amine hydrochloride | MFCD12806376

Standard CAS: 1183770-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1183770-78-6
Multi CAS
No
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
SMILES
CC1=CC(=CC(=C1)C(C)(C)N)C
InChI
InChI=1S/C11H17N/c1-8-5-9(2)7-10(6-8)11(3,4)12/h5-7H,12H2,1-4H3
InChIKey
PFYNGSRPFVEUFC-UHFFFAOYSA-N
Synonyms
2-(3,5-dimethylphenyl)propan-2-amine 2-(35-dimethylphenyl)propan-2-amine hydrochloride MFCD12806376 AKOS010141168 F75157

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.13
TPSA
26.02

LogP / Solubility

WLOGP
2.5
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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