N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride

C14H22Cl2N4O2 — CID 155819724

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride
SMILESCCOc1ccccc1C(C)NCc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C14H20N4O2.2ClH/c1-3-19-12-7-5-4-6-11(12)10(2)16-9-13-17-14(8-15)20-18-13;;/h4-7,10,16H,3,8-9,15H2,1-2H3;2*1H
InChIKeyMYVSFGKMVWSWQJ-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.62
Rot. Bonds7

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride (PubChem CID 155819724) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride
PubChem CID155819724
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride
SMILESCCOc1ccccc1C(C)NCc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C14H20N4O2.2ClH/c1-3-19-12-7-5-4-6-11(12)10(2)16-9-13-17-14(8-15)20-18-13;;/h4-7,10,16H,3,8-9,15H2,1-2H3;2*1H
InChIKeyMYVSFGKMVWSWQJ-UHFFFAOYSA-N
XLogP2.62
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103913111
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106392807
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-ethoxyphenyl)ethanamine
CID 79237158
1-(2-ethoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 103913113
1-(2-ethoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103913115
N-methyl-1-[2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 61495515
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 84598310
N-[[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62342561
(1R)-1-(2-chlorophenyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 95156109
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-1-amine
CID 61494511
(1R)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 107911793
ethyl 2-[1-(2-ethoxyphenyl)ethylamino]acetate
CID 60812252

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride (CID 155819724) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride is CCOc1ccccc1C(C)NCc1noc(CN)n1.Cl.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride?
The InChIKey is MYVSFGKMVWSWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.2ClH/c1-3-19-12-7-5-4-6-11(12)10(2)16-9-13-17-14(8-15)20-18-13;;/h4-7,10,16H,3,8-9,15H2,1-2H3;2*1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride has a molecular weight of 349.26 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-ethoxyphenyl)ethanamine;dihydrochloride is sourced from PubChem (CID 155819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).