2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine

C16H22BrNO — CID 166174183

IUPAC2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine
SMILESBrc1ccc(C2CCCN2CC2CCOCC2)cc1
InChIInChI=1S/C16H22BrNO/c17-15-5-3-14(4-6-15)16-2-1-9-18(16)12-13-7-10-19-11-8-13/h3-6,13,16H,1-2,7-12H2
InChIKeyDMLSOMFWMNBJPP-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine

2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine (PubChem CID 166174183) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine
PubChem CID166174183
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine
SMILESBrc1ccc(C2CCCN2CC2CCOCC2)cc1
InChIInChI=1S/C16H22BrNO/c17-15-5-3-14(4-6-15)16-2-1-9-18(16)12-13-7-10-19-11-8-13/h3-6,13,16H,1-2,7-12H2
InChIKeyDMLSOMFWMNBJPP-UHFFFAOYSA-N
XLogP4.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 119930010
N,2-dimethyl-6-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-amine
CID 110113625
2-methyl-6-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 110096404
1-(oxan-4-ylmethyl)-2-phenylpiperazine
CID 64834544
2-(4-bromophenyl)pyrrolidin-1-amine
CID 83542523
(E)-3-[4-[1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290698
(2R)-1-(cyclohexylmethyl)-2-thiophen-3-ylpyrrolidine
CID 51946772
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 55829416
(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid
CID 152531799
2-phenyl-1-(piperidin-4-ylmethyl)piperidine
CID 120847720
1-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxamide
CID 55829549
1-(oxan-4-ylmethyl)-2-propan-2-ylpyrrolidine
CID 91322429

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine?
The IUPAC name of 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine (CID 166174183) is 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine is Brc1ccc(C2CCCN2CC2CCOCC2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine?
The InChIKey is DMLSOMFWMNBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-15-5-3-14(4-6-15)16-2-1-9-18(16)12-13-7-10-19-11-8-13/h3-6,13,16H,1-2,7-12H2.
What are the key properties of 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine?
2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine has a molecular weight of 324.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyrrolidine is sourced from PubChem (CID 166174183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).