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CAS 100693-36-5 Benzenamine, 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]- molecular structure lightbox
CAS RN: 100693-36-5

Benzenamine, 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]-

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  • Product code: starshine_CAS100693-36-5
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100693-36-5 / 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]aniline

Tris(4-(bromomethyl)phenyl)amine | Benzenamine, 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]- | 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]aniline

Standard CAS: 100693-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100693-36-5
Multi CAS
No
Molecular Formula
C21H18Br3N
Molecular Weight
524.100000
Exact Mass
522.896890
SMILES
C1=CC(=CC=C1CBr)N(C2=CC=C(C=C2)CBr)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C21H18Br3N/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H,13-15H2
InChIKey
WZHJOELUFMNZRF-UHFFFAOYSA-N
Synonyms
Tris(4-(bromomethyl)phenyl)amine Benzenamine, 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]- 4-(bromomethyl)-N,N-bis[4-(bromomethyl)phenyl]aniline C21H18Br3N YSZC344

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
119.02
TPSA
3.24

LogP / Solubility

WLOGP
7.84
MLOGP
6.94
XLogP3
6.8
Consensus LogP
7.19
Log S (ESOL)
-8.17
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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