CAS RN: 104678-18-4
N-(2-Methoxyethyl)isopropylamine
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: ICTM0987
- Purity/Analytical Methods: >98.0%(GC)
104678-18-4 / N-(2-methoxyethyl)propan-2-amine
N-(2-Methoxyethyl)isopropylamine | DTXSID90338869 | RefChem:825561
Basic Information
CAS
104678-18-4
Multi CAS
No
Molecular Formula
C6H15NO
Molecular Weight
117.190000
Exact Mass
117.115364
SMILES
CC(C)NCCOC
InChI
InChI=1S/C6H15NO/c1-6(2)7-4-5-8-3/h6-7H,4-5H2,1-3H3
InChIKey
UMCVTLHNNUEZDO-UHFFFAOYSA-N
Synonyms
N-(2-Methoxyethyl)isopropylamine
DTXSID90338869
RefChem:825561
DTXCID20289951
672-065-9
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.01
TPSA
21.26
LogP / Solubility
WLOGP
0.63
MLOGP
0.55
XLogP3
0.4
Consensus LogP
0.53
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-2.99
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)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501
