![CAS 177172-49-5 2-Chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-benzenepropanaminehydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177172-49-5.gif)
CAS RN: 177172-49-5
2-Chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-benzenepropanaminehydrochloride
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- Product code: starshine_CAS177172-49-5
- Purity/Analytical Methods: >99.0%
177172-49-5 / 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine;hydrochloride
Basic Information
CAS
177172-49-5
Multi CAS
No
Molecular Formula
C18H23Cl2NO
Molecular Weight
340.300000
Exact Mass
339.115670
SMILES
C[C@H](C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl.Cl
InChI
InChI=1S/C18H22ClNO.ClH/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19;/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3;1H/t14-;/m1./s1
InChIKey
YJXUXANREVNZLH-PFEQFJNWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.43
TPSA
21.26
LogP / Solubility
WLOGP
5.05
MLOGP
4.46
XLogP3
5.05
Consensus LogP
4.85
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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