3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine

C14H18BrCl2N — CID 80690764

IUPAC3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
SMILESClc1ccc(Cl)c(CN2CCCC(CCBr)C2)c1
InChIInChI=1S/C14H18BrCl2N/c15-6-5-11-2-1-7-18(9-11)10-12-8-13(16)3-4-14(12)17/h3-4,8,11H,1-2,5-7,9-10H2
InChIKeyFDPZMLKPBVTUST-UHFFFAOYSA-N
MW351.12 g/mol
LogP4.99
Rot. Bonds4

About 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine

3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine (PubChem CID 80690764) has the molecular formula C14H18BrCl2N and a molecular weight of 351.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
PubChem CID80690764
Molecular FormulaC14H18BrCl2N
Molecular Weight351.12 g/mol
Exact Mass349.00
IUPAC Name3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
SMILESClc1ccc(Cl)c(CN2CCCC(CCBr)C2)c1
InChIInChI=1S/C14H18BrCl2N/c15-6-5-11-2-1-7-18(9-11)10-12-8-13(16)3-4-14(12)17/h3-4,8,11H,1-2,5-7,9-10H2
InChIKeyFDPZMLKPBVTUST-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 54.99
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

2-[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728466
3-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 65318449
[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 65318797
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
3-[(3R)-1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propan-1-ol
CID 99943301
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80691743
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728637
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582065
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine (CID 80690764) is 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine is Clc1ccc(Cl)c(CN2CCCC(CCBr)C2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine?
The InChIKey is FDPZMLKPBVTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2N/c15-6-5-11-2-1-7-18(9-11)10-12-8-13(16)3-4-14(12)17/h3-4,8,11H,1-2,5-7,9-10H2.
What are the key properties of 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine?
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine has a molecular weight of 351.12 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine is sourced from PubChem (CID 80690764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).