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CAS 1049695-95-5 4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine hydrochloride molecular structure lightbox
CAS RN: 1049695-95-5

4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine hydrochloride

  • Product code: SSC-006705
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1049695-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1049695-95-5 / N-benzyl-1-(4-methoxyphenyl)propan-2-amine;hydrochloride

ZHJ7LE5LLG | RefChem:1071021 | 4-Methoxy-I+--methyl-N-(phenylmethyl)benzeneethanamine hydrochloride

Standard CAS: 1049695-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049695-95-5
Multi CAS
No
Molecular Formula
C17H22ClNO
Molecular Weight
291.800000
Exact Mass
291.138992
SMILES
CC(CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.Cl
InChI
InChI=1S/C17H21NO.ClH/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;/h3-11,14,18H,12-13H2,1-2H3;1H
InChIKey
SUSBWRIJXPEFFJ-UHFFFAOYSA-N
Synonyms
ZHJ7LE5LLG RefChem:1071021 4-Methoxy-I+--methyl-N-(phenylmethyl)benzeneethanamine hydrochloride N-benzyl-1-(4-methoxyphenyl)propan-2-amine hydrochloride 4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine hydrochloride

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
86.69
TPSA
21.26

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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