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CAS 1071929-03-7 BenzeneMethanaMine, N,N-diMethyl-α-[2-(1-naphthalenyloxy)ethyl]- molecular structure lightbox
CAS RN: 1071929-03-7

BenzeneMethanaMine, N,N-diMethyl-α-[2-(1-naphthalenyloxy)ethyl]-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1071929-03-7
  • Purity/Analytical Methods: >99.0%
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1071929-03-7 / N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride

dimethyl[3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride | Dimethyl(3-(naphthalen-1-yloxy)-1-phenylpropyl)amine hydrochloride | RefChem:588394

Standard CAS: 1071929-03-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071929-03-7
Multi CAS
No
Molecular Formula
C21H24ClNO
Molecular Weight
341.900000
Exact Mass
341.154642
SMILES
CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl
InChI
InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H
InChIKey
IHWDIQRWYNMKFM-UHFFFAOYSA-N
Synonyms
dimethyl[3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride Dimethyl(3-(naphthalen-1-yloxy)-1-phenylpropyl)amine hydrochloride RefChem:588394 807-420-0 DL-Dapoxetine Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
104.18
TPSA
12.47

LogP / Solubility

WLOGP
5.33
MLOGP
4.71
XLogP3
5.33
Consensus LogP
5.12
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-1.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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