4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine

C18H28BrN — CID 65011955

IUPAC4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine
SMILESCC(C)C(CBr)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H28BrN/c1-15(2)18(13-19)14-20-10-8-17(9-11-20)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3
InChIKeyAYVJPBKTHYIYHH-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.61
Rot. Bonds6

About 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine

4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine (PubChem CID 65011955) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine
PubChem CID65011955
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC Name4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine
SMILESCC(C)C(CBr)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H28BrN/c1-15(2)18(13-19)14-20-10-8-17(9-11-20)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3
InChIKeyAYVJPBKTHYIYHH-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.61
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-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
1-[2-(bromomethyl)-3-methylbutyl]-4-phenylpiperazine
CID 65012303
(2S)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-2-amine
CID 22689597
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
4-benzyl-1-methylpiperidine;ethane
CID 142009767
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-2-amine
CID 53211384
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988
4-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-2-ol
CID 66455203

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine?
The IUPAC name of 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine (CID 65011955) is 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine?
The canonical SMILES for 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine is CC(C)C(CBr)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine?
The InChIKey is AYVJPBKTHYIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-15(2)18(13-19)14-20-10-8-17(9-11-20)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3.
What are the key properties of 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine?
4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine has a molecular weight of 338.33 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine is sourced from PubChem (CID 65011955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).