CAS RN: 1204-68-8
N,N-Bis(2-chloroethyl)-4-methylaniline
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINN888768
1204-68-8 / N,N-bis(2-chloroethyl)-4-methylaniline
N,N-Bis(2-chloroethyl)-4-methylaniline | N,N-Bis(2-chloroethyl)-p-toluidine | p-Toluidine, N,N-bis(2-chloroethyl)-
Basic Information
CAS
1204-68-8
Multi CAS
No
Molecular Formula
C11H15Cl2N
Molecular Weight
232.150000
Exact Mass
231.058155
SMILES
CC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2N/c1-10-2-4-11(5-3-10)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
InChIKey
GDPRJMAJFSDBKX-UHFFFAOYSA-N
Synonyms
N,N-Bis(2-chloroethyl)-4-methylaniline
N,N-Bis(2-chloroethyl)-p-toluidine
p-Toluidine, N,N-bis(2-chloroethyl)-
p-N,N-Di(2-chloroethyl)toluidine
N,N-Bis(2-chloroethyl)-4-methylbenzenamine
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
64.83
TPSA
3.24
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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