4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine

C22H28BrN — CID 59105341

IUPAC4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine
SMILESCc1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C22H28BrN/c1-17-4-3-5-19(14-17)8-11-24-12-9-20(10-13-24)16-21-15-18(2)6-7-22(21)23/h3-7,14-15,20H,8-13,16H2,1-2H3
InChIKeyXJTZVZWBTDMXPG-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.56
Rot. Bonds5

About 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine

4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine (PubChem CID 59105341) has the molecular formula C22H28BrN and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine
PubChem CID59105341
Molecular FormulaC22H28BrN
Molecular Weight386.38 g/mol
Exact Mass385.14
IUPAC Name4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine
SMILESCc1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C22H28BrN/c1-17-4-3-5-19(14-17)8-11-24-12-9-20(10-13-24)16-21-15-18(2)6-7-22(21)23/h3-7,14-15,20H,8-13,16H2,1-2H3
InChIKeyXJTZVZWBTDMXPG-UHFFFAOYSA-N
XLogP5.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-3-(3-Bromo-phenyl)-1-propyl-piperidine
CID 10356389
Piperidine, 4-((4-bromophenyl)phenylmethylene)-1-methyl-, hydrochloride
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1-[(2-Bromophenyl)methyl]-4-(3-phenylpropyl)piperazine
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4-Benzyl-1-(2-bromobenzyl)piperidine
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4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
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1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
4-[(E)-2-(4-bromophenyl)ethenyl]-1-prop-2-ynylpiperidine
CID 134385635
N-(2-(4-bromophenyl)ethyl)-N-methyl-2-(1-piperidinyl)ethylamine
CID 380072
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-isopropyl-1-methyl-, iodide
CID 3030258
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-ethyl-1-methyl-, iodide
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Piperidine, 1-(4-(o-bromophenyl)-2-butenyl)-, hydrochloride
CID 6445378
Piperidine, 1-(4-(p-bromophenyl)-2-butenyl)-, hydrochloride
CID 6445380

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine (CID 59105341) is 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine is Cc1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine?
The InChIKey is XJTZVZWBTDMXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN/c1-17-4-3-5-19(14-17)8-11-24-12-9-20(10-13-24)16-21-15-18(2)6-7-22(21)23/h3-7,14-15,20H,8-13,16H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine?
4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine has a molecular weight of 386.38 g/mol, XLogP of 5.56, 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-(3-methylphenyl)ethyl]piperidine is sourced from PubChem (CID 59105341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).