2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine

C15H21BrClN — CID 106869853

IUPAC2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCCCC2CCBr)c(Cl)c1
InChIInChI=1S/C15H21BrClN/c1-12-5-6-13(15(17)10-12)11-18-9-3-2-4-14(18)7-8-16/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyAENJWZVSAKCFEU-UHFFFAOYSA-N
MW330.70 g/mol
LogP4.79
Rot. Bonds4

About 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine

2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine (PubChem CID 106869853) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
PubChem CID106869853
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC Name2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCCCC2CCBr)c(Cl)c1
InChIInChI=1S/C15H21BrClN/c1-12-5-6-13(15(17)10-12)11-18-9-3-2-4-14(18)7-8-16/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyAENJWZVSAKCFEU-UHFFFAOYSA-N
XLogP4.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 54.79
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-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
CID 80671260
1-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]ethanamine
CID 106865562
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 80671776
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580
N-[(2-chloro-4-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 106862534
2-(2-bromoethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 112747825
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine (CID 106869853) is 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine is Cc1ccc(CN2CCCCC2CCBr)c(Cl)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine?
The InChIKey is AENJWZVSAKCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN/c1-12-5-6-13(15(17)10-12)11-18-9-3-2-4-14(18)7-8-16/h5-6,10,14H,2-4,7-9,11H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine?
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine has a molecular weight of 330.70 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine is sourced from PubChem (CID 106869853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).