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CAS 1016512-39-2 Benzenemethanamine, 2-[(2-methoxyethoxy)methyl]- molecular structure lightbox
CAS RN: 1016512-39-2

Benzenemethanamine, 2-[(2-methoxyethoxy)methyl]-

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  • Product code: starshine_CAS1016512-39-2
  • Purity/Analytical Methods: >99.0%
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1016512-39-2 / [2-(2-methoxyethoxymethyl)phenyl]methanamine

1-{2-[(2-METHOXYETHOXY)METHYL]PHENYL}METHANAMINE | 1-(2-((2-Methoxyethoxy)methyl)phenyl)methanamine | RefChem:420781

Standard CAS: 1016512-39-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016512-39-2
Multi CAS
No
Molecular Formula
C11H17NO2
Molecular Weight
195.260000
Exact Mass
195.125929
SMILES
COCCOCC1=CC=CC=C1CN
InChI
InChI=1S/C11H17NO2/c1-13-6-7-14-9-11-5-3-2-4-10(11)8-12/h2-5H,6-9,12H2,1H3
InChIKey
GQQQNQATWMBOQI-UHFFFAOYSA-N
Synonyms
1-{2-[(2-METHOXYETHOXY)METHYL]PHENYL}METHANAMINE 1-(2-((2-Methoxyethoxy)methyl)phenyl)methanamine RefChem:420781 862-667-1 (2-((2-Methoxyethoxy)methyl)phenyl)methanamine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.87
TPSA
44.48

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.3
Consensus LogP
0.92
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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