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

C14H16BrN3O — CID 65400419

IUPAC4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCC(c2noc(-c3cc(Br)ccc3N)n2)C1
InChIInChI=1S/C14H16BrN3O/c1-8-2-3-9(6-8)13-17-14(19-18-13)11-7-10(15)4-5-12(11)16/h4-5,7-9H,2-3,6,16H2,1H3
InChIKeyQWJLWMHWRRBVOZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.98
Rot. Bonds2

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

4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65400419) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65400419
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCC(c2noc(-c3cc(Br)ccc3N)n2)C1
InChIInChI=1S/C14H16BrN3O/c1-8-2-3-9(6-8)13-17-14(19-18-13)11-7-10(15)4-5-12(11)16/h4-5,7-9H,2-3,6,16H2,1H3
InChIKeyQWJLWMHWRRBVOZ-UHFFFAOYSA-N
XLogP3.98
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401634
5-methyl-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65401023
3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65400222
5-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65402043
2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113320
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
3-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401426
2-fluoro-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188328
5-(2-amino-5-bromophenyl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 116799524
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050900
4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79959604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65400419) is 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is CC1CCC(c2noc(-c3cc(Br)ccc3N)n2)C1.
What is the InChIKey of 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is QWJLWMHWRRBVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8-2-3-9(6-8)13-17-14(19-18-13)11-7-10(15)4-5-12(11)16/h4-5,7-9H,2-3,6,16H2,1H3.
What are the key properties of 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 322.21 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65400419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).