1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine

C16H23BrN2 — CID 117022832

IUPAC1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine
SMILESCc1ccc(N2CCC(C3CCNC3)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2/c1-12-2-3-16(15(17)10-12)19-8-5-13(6-9-19)14-4-7-18-11-14/h2-3,10,13-14,18H,4-9,11H2,1H3
InChIKeyHYLFSUJCJHJVLP-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.58
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine

1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine (PubChem CID 117022832) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine
PubChem CID117022832
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine
SMILESCc1ccc(N2CCC(C3CCNC3)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2/c1-12-2-3-16(15(17)10-12)19-8-5-13(6-9-19)14-4-7-18-11-14/h2-3,10,13-14,18H,4-9,11H2,1H3
InChIKeyHYLFSUJCJHJVLP-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine (CID 117022832) is 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine is Cc1ccc(N2CCC(C3CCNC3)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine?
The InChIKey is HYLFSUJCJHJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-12-2-3-16(15(17)10-12)19-8-5-13(6-9-19)14-4-7-18-11-14/h2-3,10,13-14,18H,4-9,11H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine?
1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine has a molecular weight of 323.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine is sourced from PubChem (CID 117022832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).