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

C16H14BrN3O — CID 115876885

IUPACN-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-c3nnco3)cc2)cc1Br
InChIInChI=1S/C16H14BrN3O/c1-11-2-3-12(8-15(11)17)9-18-14-6-4-13(5-7-14)16-20-19-10-21-16/h2-8,10,18H,9H2,1H3
InChIKeyHMGAFZWQPXLAKN-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.42
Rot. Bonds4

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

N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline (PubChem CID 115876885) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
PubChem CID115876885
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-c3nnco3)cc2)cc1Br
InChIInChI=1S/C16H14BrN3O/c1-11-2-3-12(8-15(11)17)9-18-14-6-4-13(5-7-14)16-20-19-10-21-16/h2-8,10,18H,9H2,1H3
InChIKeyHMGAFZWQPXLAKN-UHFFFAOYSA-N
XLogP4.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3,4-oxadiazol-2-yl)-N-(pyridin-4-ylmethyl)aniline
CID 28713238
4-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]benzonitrile
CID 28713347
2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol
CID 115903751
N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115876094
N-methyl-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
CID 141270566
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(5-ethylfuran-2-yl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 62346309
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43663669
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 105401165
N-[(3-bromo-4-methylphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934256

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline (CID 115876885) is N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline is Cc1ccc(CNc2ccc(-c3nnco3)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is HMGAFZWQPXLAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-11-2-3-12(8-15(11)17)9-18-14-6-4-13(5-7-14)16-20-19-10-21-16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline?
N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 344.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-4-(1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 115876885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).