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CAS 117426-12-7 2-(bromomethyl)-N,N-dimethylbenzenamine molecular structure lightbox
CAS RN: 117426-12-7

2-(bromomethyl)-N,N-dimethylbenzenamine

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Batchno.20250910 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117426-12-7
  • Purity/Analytical Methods: >99.0%
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117426-12-7 / 2-(bromomethyl)-N,N-dimethylaniline

2-(Bromomethyl)-N,N-dimethylaniline | 2-(BROMOMETHYL)-N,N-DIMETHYLBENZENAMINE | Benzenamine, 2-(bromomethyl)-N,N-dimethyl-

Standard CAS: 117426-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117426-12-7
Multi CAS
No
Molecular Formula
C9H12BrN
Molecular Weight
214.100000
Exact Mass
213.015310
SMILES
CN(C)C1=CC=CC=C1CBr
InChI
InChI=1S/C9H12BrN/c1-11(2)9-6-4-3-5-8(9)7-10/h3-6H,7H2,1-2H3
InChIKey
JVDFBNUEGLXFRI-UHFFFAOYSA-N
Synonyms
2-(Bromomethyl)-N,N-dimethylaniline 2-(BROMOMETHYL)-N,N-DIMETHYLBENZENAMINE Benzenamine, 2-(bromomethyl)-N,N-dimethyl- SCHEMBL6904054 2-(Dimethylamino)benzyl bromide

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.4
TPSA
3.24

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
3
Consensus LogP
2.66
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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