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CAS 18354-85-3 Benzenemethanamine,N-(1-methylethyl)-, hydrochloride (1:1) molecular structure lightbox
CAS RN: 18354-85-3

Benzenemethanamine,N-(1-methylethyl)-, hydrochloride (1:1)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251121 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS18354-85-3
  • Purity/Analytical Methods: >99.0%
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18354-85-3 / N-benzylpropan-2-amine;hydrochloride

Standard CAS: 18354-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18354-85-3
Multi CAS
No
Molecular Formula
C10H16ClN
Molecular Weight
185.690000
Exact Mass
185.097127
SMILES
CC(C)NCC1=CC=CC=C1.Cl
InChI
InChI=1S/C10H15N.ClH/c1-9(2)11-8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H
InChIKey
PEIJPMBOGRPKQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.67
TPSA
12.03

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
2.61
Consensus LogP
2.5
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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

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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