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

C14H20BrN — CID 114682467

IUPAC4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
SMILESCc1cccc(CN2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H20BrN/c1-11-4-3-5-13(8-11)10-16-7-6-14(15)12(2)9-16/h3-5,8,12,14H,6-7,9-10H2,1-2H3
InChIKeyCOWBMJNBHBWCIQ-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.60
Rot. Bonds2

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

4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine (PubChem CID 114682467) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
PubChem CID114682467
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
SMILESCc1cccc(CN2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H20BrN/c1-11-4-3-5-13(8-11)10-16-7-6-14(15)12(2)9-16/h3-5,8,12,14H,6-7,9-10H2,1-2H3
InChIKeyCOWBMJNBHBWCIQ-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 114802511
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
2-amino-2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 83980872
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
1,1,1-trifluoro-2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]propan-2-ol
CID 83980891
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
2-methyl-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]morpholine
CID 60543071
2-methyl-N-[[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081248

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine?
The IUPAC name of 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine (CID 114682467) is 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine is Cc1cccc(CN2CCC(Br)C(C)C2)c1.
What is the InChIKey of 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine?
The InChIKey is COWBMJNBHBWCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-11-4-3-5-13(8-11)10-16-7-6-14(15)12(2)9-16/h3-5,8,12,14H,6-7,9-10H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine?
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine has a molecular weight of 282.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine is sourced from PubChem (CID 114682467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).