N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C13H16BrN3O — CID 103717247

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H16BrN3O/c1-9-7-11(3-4-12(9)14)8-15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyMJSKVEQSLZVSES-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.78
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103717247) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103717247
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H16BrN3O/c1-9-7-11(3-4-12(9)14)8-15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyMJSKVEQSLZVSES-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.78
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

[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
N-[(3-cyclopropylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414078
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173
N-[(4-butoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648036
N-[(3-ethoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103647923
2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416997
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 103717247) is N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCc2ccc(Br)c(C)c2)n1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is MJSKVEQSLZVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-7-11(3-4-12(9)14)8-15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 310.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103717247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).