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

C23H30BrN — CID 59105333

IUPAC4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine
SMILESCc1ccc(Br)c(CC2CCN(CCc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30BrN/c1-17-7-8-23(24)22(15-17)16-20-9-12-25(13-10-20)14-11-21-6-4-5-18(2)19(21)3/h4-8,15,20H,9-14,16H2,1-3H3
InChIKeyMOHDMGUETROYNB-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.87
Rot. Bonds5

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

4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine (PubChem CID 59105333) has the molecular formula C23H30BrN and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine
PubChem CID59105333
Molecular FormulaC23H30BrN
Molecular Weight400.40 g/mol
Exact Mass399.16
IUPAC Name4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine
SMILESCc1ccc(Br)c(CC2CCN(CCc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30BrN/c1-17-7-8-23(24)22(15-17)16-20-9-12-25(13-10-20)14-11-21-6-4-5-18(2)19(21)3/h4-8,15,20H,9-14,16H2,1-3H3
InChIKeyMOHDMGUETROYNB-UHFFFAOYSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.87
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
CID 3076342
4-Benzyl-1-(2-bromobenzyl)piperidine
CID 791158
4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
(2S,4S)-4-(2-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729235
(2R,4R)-4-(2-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729237
(2S,4R)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729245
(2R,4S)-4-(4-bromophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729247
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044325
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045120
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene
CID 44142225
Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(3-methyl-4-phenyl-2-butenyl)-, chloride
CID 6445388

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine (CID 59105333) is 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine is Cc1ccc(Br)c(CC2CCN(CCc3cccc(C)c3C)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine?
The InChIKey is MOHDMGUETROYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN/c1-17-7-8-23(24)22(15-17)16-20-9-12-25(13-10-20)14-11-21-6-4-5-18(2)19(21)3/h4-8,15,20H,9-14,16H2,1-3H3.
What are the key properties of 4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine?
4-[(2-bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine has a molecular weight of 400.40 g/mol, XLogP of 5.87, 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-(2,3-dimethylphenyl)ethyl]piperidine is sourced from PubChem (CID 59105333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).