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CAS 117702-38-2 C-[1-(4-METHOXY-BENZYL)-PIPERIDIN-4-YL]-METHYLAMINE molecular structure lightbox
CAS RN: 117702-38-2

C-[1-(4-METHOXY-BENZYL)-PIPERIDIN-4-YL]-METHYLAMINE

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Batchno.20250910 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117702-38-2
  • Purity/Analytical Methods: >99.0%
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117702-38-2 / [1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanamine

[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanamine | {1-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanamine | (1-[(4-Methoxyphenyl)methyl]piperidin-4-yl)methanamine

Standard CAS: 117702-38-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117702-38-2
Multi CAS
No
Molecular Formula
C14H22N2O
Molecular Weight
234.340000
Exact Mass
234.173213
SMILES
COC1=CC=C(C=C1)CN2CCC(CC2)CN
InChI
InChI=1S/C14H22N2O/c1-17-14-4-2-13(3-5-14)11-16-8-6-12(10-15)7-9-16/h2-5,12H,6-11,15H2,1H3
InChIKey
ZHJBOQLHOJOBAN-UHFFFAOYSA-N
Synonyms
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanamine {1-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanamine (1-[(4-Methoxyphenyl)methyl]piperidin-4-yl)methanamine (1-((4-methoxyphenyl)methyl)piperidin-4-yl)methanamine RefChem:391511

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.05
TPSA
38.49

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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