N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride

C9H14ClN5O2 — CID 137076816

IUPACN-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride
SMILESCOCCNCc1nc(-c2ncc[nH]2)no1.Cl
InChIInChI=1S/C9H13N5O2.ClH/c1-15-5-4-10-6-7-13-9(14-16-7)8-11-2-3-12-8;/h2-3,10H,4-6H2,1H3,(H,11,12);1H
InChIKeyVYBITBVMLAFQAW-UHFFFAOYSA-N
MW259.70 g/mol
LogP0.62
Rot. Bonds6

About N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride

N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride (PubChem CID 137076816) has the molecular formula C9H14ClN5O2 and a molecular weight of 259.70 g/mol. Its IUPAC name is N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride
PubChem CID137076816
Molecular FormulaC9H14ClN5O2
Molecular Weight259.70 g/mol
Exact Mass259.08
IUPAC NameN-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride
SMILESCOCCNCc1nc(-c2ncc[nH]2)no1.Cl
InChIInChI=1S/C9H13N5O2.ClH/c1-15-5-4-10-6-7-13-9(14-16-7)8-11-2-3-12-8;/h2-3,10H,4-6H2,1H3,(H,11,12);1H
InChIKeyVYBITBVMLAFQAW-UHFFFAOYSA-N
XLogP0.62
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757605
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
2-methoxy-N-[(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63758119
2-methoxy-N-[(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63758117
N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 79786407
2-methoxy-N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63771663
3-(1H-imidazol-2-yl)-5-methyl-1,2,4-oxadiazole
CID 137219999
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757774
2-methoxy-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 82007472
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63758469
N-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 64769762

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride?
The IUPAC name of N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride (CID 137076816) is N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride.
What is the SMILES notation for N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride?
The canonical SMILES for N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride is COCCNCc1nc(-c2ncc[nH]2)no1.Cl.
What is the InChIKey of N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride?
The InChIKey is VYBITBVMLAFQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2.ClH/c1-15-5-4-10-6-7-13-9(14-16-7)8-11-2-3-12-8;/h2-3,10H,4-6H2,1H3,(H,11,12);1H.
What are the key properties of N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride?
N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride has a molecular weight of 259.70 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine;hydrochloride is sourced from PubChem (CID 137076816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).