2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine

C13H16BrN3O2 — CID 62163085

IUPAC2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C13H16BrN3O2/c1-3-15-7-6-12-16-17-13(19-12)9-4-5-11(18-2)10(14)8-9/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyLACFHECRFNIJGZ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.66
Rot. Bonds6

About 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine

2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (PubChem CID 62163085) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
PubChem CID62163085
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C13H16BrN3O2/c1-3-15-7-6-12-16-17-13(19-12)9-4-5-11(18-2)10(14)8-9/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyLACFHECRFNIJGZ-UHFFFAOYSA-N
XLogP2.66
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
N-[2-[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163795
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619105
N-ethyl-2-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 116629257
2-methoxy-4-(5-propyl-1,3,4-oxadiazol-2-yl)aniline
CID 104783442
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
N-[2-[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163806
5-[5-[2-(cyclopropylamino)ethyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol
CID 79733045

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (CID 62163085) is 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is CCNCCc1nnc(-c2ccc(OC)c(Br)c2)o1.
What is the InChIKey of 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The InChIKey is LACFHECRFNIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-15-7-6-12-16-17-13(19-12)9-4-5-11(18-2)10(14)8-9/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine has a molecular weight of 326.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 62163085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).