4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine

C22H27BrN2O — CID 152734987

IUPAC4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine
SMILESCN1CCC(Oc2ccccc2C2CCCN2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H27BrN2O/c1-24-15-12-19(13-16-24)26-22-7-3-2-5-20(22)21-6-4-14-25(21)18-10-8-17(23)9-11-18/h2-3,5,7-11,19,21H,4,6,12-16H2,1H3
InChIKeyZYKJADHWYNYDPG-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.26
Rot. Bonds4

About 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine

4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine (PubChem CID 152734987) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine
PubChem CID152734987
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine
SMILESCN1CCC(Oc2ccccc2C2CCCN2c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H27BrN2O/c1-24-15-12-19(13-16-24)26-22-7-3-2-5-20(22)21-6-4-14-25(21)18-10-8-17(23)9-11-18/h2-3,5,7-11,19,21H,4,6,12-16H2,1H3
InChIKeyZYKJADHWYNYDPG-UHFFFAOYSA-N
XLogP5.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine?
The IUPAC name of 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine (CID 152734987) is 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine.
What is the SMILES notation for 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine?
The canonical SMILES for 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine is CN1CCC(Oc2ccccc2C2CCCN2c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine?
The InChIKey is ZYKJADHWYNYDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-24-15-12-19(13-16-24)26-22-7-3-2-5-20(22)21-6-4-14-25(21)18-10-8-17(23)9-11-18/h2-3,5,7-11,19,21H,4,6,12-16H2,1H3.
What are the key properties of 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine?
4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine has a molecular weight of 415.38 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-bromophenyl)pyrrolidin-2-yl]phenoxy]-1-methylpiperidine is sourced from PubChem (CID 152734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).