![CAS 1616351-09-7 2-[[3-(4-chlorophenyl)propyl-methyl-amino]methyl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1616351-09-7.gif)
CAS RN: 1616351-09-7
2-[[3-(4-chlorophenyl)propyl-methyl-amino]methyl]aniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251027 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1616351-09-7
- Purity/Analytical Methods: >99.0%
1616351-09-7 / 2-[[3-(4-chlorophenyl)propyl-methylamino]methyl]aniline
Basic Information
CAS
1616351-09-7
Multi CAS
No
Molecular Formula
C17H21ClN2
Molecular Weight
288.800000
Exact Mass
288.139326
SMILES
CN(CCCC1=CC=C(C=C1)Cl)CC2=CC=CC=C2N
InChI
InChI=1S/C17H21ClN2/c1-20(13-15-6-2-3-7-17(15)19)12-4-5-14-8-10-16(18)11-9-14/h2-3,6-11H,4-5,12-13,19H2,1H3
InChIKey
KZJYWFDXEFLBOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.96
TPSA
29.26
LogP / Solubility
WLOGP
3.99
MLOGP
3.52
XLogP3
4
Consensus LogP
3.84
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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