N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

C11H12BrN3O — CID 103744517

IUPACN-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1ccccc1CNCCc1ncno1
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7H2
InChIKeyJLENWHSFYUOANF-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.16
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103744517) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103744517
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC NameN-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1ccccc1CNCCc1ncno1
InChIInChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7H2
InChIKeyJLENWHSFYUOANF-UHFFFAOYSA-N
XLogP2.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.16
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-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
N-[(2-methoxy-3-pyridinyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106400363
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399944
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-pyridin-2-ylethanamine
CID 106400344
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744520
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744723
N-[(3-methyl-2-pyridinyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106400057
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106394904
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103821573
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 103744517) is N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is Brc1ccccc1CNCCc1ncno1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is JLENWHSFYUOANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7H2.
What are the key properties of N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 282.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103744517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).