3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline

C16H17BrN2O — CID 84609574

IUPAC3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1cccc(OC2CCN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H17BrN2O/c17-12-4-6-14(7-5-12)19-9-8-16(11-19)20-15-3-1-2-13(18)10-15/h1-7,10,16H,8-9,11,18H2
InChIKeyQRJMOGWWWJJINU-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.69
Rot. Bonds3

About 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline

3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 84609574) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
PubChem CID84609574
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1cccc(OC2CCN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H17BrN2O/c17-12-4-6-14(7-5-12)19-9-8-16(11-19)20-15-3-1-2-13(18)10-15/h1-7,10,16H,8-9,11,18H2
InChIKeyQRJMOGWWWJJINU-UHFFFAOYSA-N
XLogP3.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609573
3-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 117045727
(3R)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663652
(3S)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663654
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174055193
(3S)-3-phenoxy-1-phenylpiperidine
CID 153196970
[1-(4-bromophenyl)pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 67148861
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
CID 172570020

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline (CID 84609574) is 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline is Nc1cccc(OC2CCN(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is QRJMOGWWWJJINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-12-4-6-14(7-5-12)19-9-8-16(11-19)20-15-3-1-2-13(18)10-15/h1-7,10,16H,8-9,11,18H2.
What are the key properties of 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline?
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline has a molecular weight of 333.23 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 84609574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).