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

C12H14BrN3O — CID 114078725

IUPAC1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCc1ccc(CNCc2noc(C)n2)c(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8-3-4-10(11(13)5-8)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyNXWXZBOIDBNDSE-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.74
Rot. Bonds4

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

1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine (PubChem CID 114078725) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
PubChem CID114078725
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCc1ccc(CNCc2noc(C)n2)c(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8-3-4-10(11(13)5-8)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyNXWXZBOIDBNDSE-UHFFFAOYSA-N
XLogP2.74
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol
CID 107234134
4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzene-1,3-diol
CID 114078696
3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397893
2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741958
3-bromo-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2-amine
CID 106402597
1-(2-bromo-4-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 75431857
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
CID 114015020
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106417671
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,2-oxazol-3-yl)methanamine
CID 107911776

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine (CID 114078725) is 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine is Cc1ccc(CNCc2noc(C)n2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is NXWXZBOIDBNDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-3-4-10(11(13)5-8)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 296.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 114078725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).