4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine

C21H26BrN — CID 59105345

IUPAC4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine
SMILESCc1ccc(Br)c(CC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H26BrN/c1-17-7-8-21(22)20(15-17)16-19-10-13-23(14-11-19)12-9-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3
InChIKeyMXMLZFHMBTXDHY-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.25
Rot. Bonds5

About 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine

4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine (PubChem CID 59105345) has the molecular formula C21H26BrN and a molecular weight of 372.35 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine
PubChem CID59105345
Molecular FormulaC21H26BrN
Molecular Weight372.35 g/mol
Exact Mass371.12
IUPAC Name4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine
SMILESCc1ccc(Br)c(CC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H26BrN/c1-17-7-8-21(22)20(15-17)16-19-10-13-23(14-11-19)12-9-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3
InChIKeyMXMLZFHMBTXDHY-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine (CID 59105345) is 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine is Cc1ccc(Br)c(CC2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine?
The InChIKey is MXMLZFHMBTXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN/c1-17-7-8-21(22)20(15-17)16-19-10-13-23(14-11-19)12-9-18-5-3-2-4-6-18/h2-8,15,19H,9-14,16H2,1H3.
What are the key properties of 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine?
4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine has a molecular weight of 372.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine is sourced from PubChem (CID 59105345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).