2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

C18H17BrN2O — CID 55829416

IUPAC2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESBrc1ccc(C2CCCN2Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17BrN2O/c19-14-9-7-13(8-10-14)16-5-3-11-21(16)12-18-20-15-4-1-2-6-17(15)22-18/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeySHMOQXXTFJRYIX-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.93
Rot. Bonds3

About 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole

2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 55829416) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID55829416
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
SMILESBrc1ccc(C2CCCN2Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17BrN2O/c19-14-9-7-13(8-10-14)16-5-3-11-21(16)12-18-20-15-4-1-2-6-17(15)22-18/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeySHMOQXXTFJRYIX-UHFFFAOYSA-N
XLogP4.93
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole 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

[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 129334462
3-[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62467617
1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315292
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635
2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine
CID 166174183
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
5-(1-benzylpyrrolidin-2-yl)-2-bromopyridine
CID 102539234
5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55828808

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole (CID 55829416) is 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is Brc1ccc(C2CCCN2Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is SHMOQXXTFJRYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c19-14-9-7-13(8-10-14)16-5-3-11-21(16)12-18-20-15-4-1-2-6-17(15)22-18/h1-2,4,6-10,16H,3,5,11-12H2.
What are the key properties of 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole?
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 357.25 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 55829416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).