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

C15H12BrN3O — CID 60683451

IUPAC2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESBrc1ccccc1NCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H12BrN3O/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(20-14)11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKeyPHRSHONQINOTST-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.11
Rot. Bonds4

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

2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 60683451) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID60683451
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESBrc1ccccc1NCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H12BrN3O/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(20-14)11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKeyPHRSHONQINOTST-UHFFFAOYSA-N
XLogP4.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870586
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-chloroaniline
CID 43236759
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-4-amine
CID 5122987
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
2-ethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651725
3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentan-3-amine
CID 103746773
2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
CID 18870599
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110651760
2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652461

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 60683451) is 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Brc1ccccc1NCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is PHRSHONQINOTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-12-8-4-5-9-13(12)17-10-14-18-19-15(20-14)11-6-2-1-3-7-11/h1-9,17H,10H2.
What are the key properties of 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 330.19 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 60683451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).