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

C11H12BrN3O — CID 103741978

IUPAC4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(Br)c(C)c2)no1
InChIInChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)13-6-11-14-8(2)16-15-11/h3-5,13H,6H2,1-2H3
InChIKeyKGKYSSWVPZUANS-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.06
Rot. Bonds3

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

4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 103741978) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID103741978
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(Br)c(C)c2)no1
InChIInChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)13-6-11-14-8(2)16-15-11/h3-5,13H,6H2,1-2H3
InChIKeyKGKYSSWVPZUANS-UHFFFAOYSA-N
XLogP3.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
2,4-dibromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746510
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746525
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzenesulfonamide
CID 106402805
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987
2-N-ethyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,4-diamine
CID 106411583
2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741958

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 103741978) is 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline is Cc1nc(CNc2ccc(Br)c(C)c2)no1.
What is the InChIKey of 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is KGKYSSWVPZUANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)13-6-11-14-8(2)16-15-11/h3-5,13H,6H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline has a molecular weight of 282.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 103741978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).