N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine

C14H16BrN3O — CID 122141386

IUPACN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16BrN3O/c1-10(15)9-16-11(2)14-17-13(18-19-14)8-12-6-4-3-5-7-12/h3-7,11,16H,1,8-9H2,2H3
InChIKeyMLWREWBANWYCEI-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.22
Rot. Bonds6

About N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine

N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine (PubChem CID 122141386) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
PubChem CID122141386
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C14H16BrN3O/c1-10(15)9-16-11(2)14-17-13(18-19-14)8-12-6-4-3-5-7-12/h3-7,11,16H,1,8-9H2,2H3
InChIKeyMLWREWBANWYCEI-UHFFFAOYSA-N
XLogP3.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-1-amine
CID 119139089
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 119139047
N-[2-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 119139107
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 119139027
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 99834031
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 119139052
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 119139022
2-amino-N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpropanamide
CID 119344366
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine?
The IUPAC name of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine (CID 122141386) is N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine.
What is the SMILES notation for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine?
The canonical SMILES for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine is C=C(Br)CNC(C)c1nc(Cc2ccccc2)no1.
What is the InChIKey of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine?
The InChIKey is MLWREWBANWYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10(15)9-16-11(2)14-17-13(18-19-14)8-12-6-4-3-5-7-12/h3-7,11,16H,1,8-9H2,2H3.
What are the key properties of N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine?
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine has a molecular weight of 322.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine is sourced from PubChem (CID 122141386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).