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CAS 896721-70-3 (S)-N-benzyl-N-(methoxymethyl)-1-phenylethanamine molecular structure lightbox
CAS RN: 896721-70-3

(S)-N-benzyl-N-(methoxymethyl)-1-phenylethanamine

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Batchno.20250218 1g Out of stock 5-7 business days Inquiry
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896721-70-3 / (1S)-N-benzyl-N-(methoxymethyl)-1-phenylethanamine

SCHEMBL13109023 | (S)-N-Benzyl-N-(methoxymethyl)-1-phenylethan-1-amine

Standard CAS: 896721-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
896721-70-3
Multi CAS
No
Molecular Formula
C17H21NO
Molecular Weight
255.350000
Exact Mass
255.162314
SMILES
CC(C1=CC=CC=C1)N(CC2=CC=CC=C2)COC
InChI
InChI=1S/C17H21NO/c1-15(17-11-7-4-8-12-17)18(14-19-2)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKey
QGTMLECFLKQAKZ-HNNXBMFYSA-N
Synonyms
SCHEMBL13109023 (S)-N-Benzyl-N-(methoxymethyl)-1-phenylethan-1-amine

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
78.72
TPSA
12.47

LogP / Solubility

WLOGP
3.85
MLOGP
3.4
XLogP3
3.6
Consensus LogP
3.62
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
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)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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