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

C16H17BrN2O — CID 84609573

IUPAC4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(OC2CCN(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C16H17BrN2O/c17-12-2-1-3-14(10-12)19-9-8-16(11-19)20-15-6-4-13(18)5-7-15/h1-7,10,16H,8-9,11,18H2
InChIKeyVSXQKVJUYXXLPR-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.69
Rot. Bonds3

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

4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 84609573) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
PubChem CID84609573
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(OC2CCN(c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C16H17BrN2O/c17-12-2-1-3-14(10-12)19-9-8-16(11-19)20-15-6-4-13(18)5-7-15/h1-7,10,16H,8-9,11,18H2
InChIKeyVSXQKVJUYXXLPR-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline (CID 84609573) is 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline is Nc1ccc(OC2CCN(c3cccc(Br)c3)C2)cc1.
What is the InChIKey of 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is VSXQKVJUYXXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-12-2-1-3-14(10-12)19-9-8-16(11-19)20-15-6-4-13(18)5-7-15/h1-7,10,16H,8-9,11,18H2.
What are the key properties of 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline?
4-[1-(3-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 4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 84609573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).