2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine

C8H12BrN3O — CID 106417246

IUPAC2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNCCc1nc(C)no1
InChIInChI=1S/C8H12BrN3O/c1-6(9)5-10-4-3-8-11-7(2)12-13-8/h10H,1,3-5H2,2H3
InChIKeyGSQSXOJTMCWPMI-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.42
Rot. Bonds5

About 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine

2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine (PubChem CID 106417246) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
PubChem CID106417246
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNCCc1nc(C)no1
InChIInChI=1S/C8H12BrN3O/c1-6(9)5-10-4-3-8-11-7(2)12-13-8/h10H,1,3-5H2,2H3
InChIKeyGSQSXOJTMCWPMI-UHFFFAOYSA-N
XLogP1.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
CID 106417020
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethanol
CID 106416605
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106416371
propan-2-yl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
CID 106416705
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]thiohydroxylamine
CID 155439756
N-(cyclobutylmethyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414085
N-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethyl]acetamide
CID 106416797
butyl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
CID 106416401
2,2-dimethoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106414051
N',N'-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propane-1,3-diamine
CID 106416784
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine (CID 106417246) is 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine is C=C(Br)CNCCc1nc(C)no1.
What is the InChIKey of 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine?
The InChIKey is GSQSXOJTMCWPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6(9)5-10-4-3-8-11-7(2)12-13-8/h10H,1,3-5H2,2H3.
What are the key properties of 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine?
2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine has a molecular weight of 246.11 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106417246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).