1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine

C17H33BrN2 — CID 65003379

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
SMILESCCC(CC)(CBr)CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H33BrN2/c1-3-17(4-2,14-18)15-19-12-8-16(9-13-19)20-10-6-5-7-11-20/h16H,3-15H2,1-2H3
InChIKeyOMHKJFUUQPZXLO-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.14
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine

1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine (PubChem CID 65003379) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
PubChem CID65003379
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
SMILESCCC(CC)(CBr)CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H33BrN2/c1-3-17(4-2,14-18)15-19-12-8-16(9-13-19)20-10-6-5-7-11-20/h16H,3-15H2,1-2H3
InChIKeyOMHKJFUUQPZXLO-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine (CID 65003379) is 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine is CCC(CC)(CBr)CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine?
The InChIKey is OMHKJFUUQPZXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrN2/c1-3-17(4-2,14-18)15-19-12-8-16(9-13-19)20-10-6-5-7-11-20/h16H,3-15H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine?
1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine has a molecular weight of 345.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 65003379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).