1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine

C13H17BrClN — CID 63386874

IUPAC1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
SMILESClCC1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrClN/c14-12-6-4-11(5-7-12)10-16-8-2-1-3-13(16)9-15/h4-7,13H,1-3,8-10H2
InChIKeyOKEDOEGWWYLVGQ-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine

1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine (PubChem CID 63386874) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
PubChem CID63386874
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
SMILESClCC1CCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrClN/c14-12-6-4-11(5-7-12)10-16-8-2-1-3-13(16)9-15/h4-7,13H,1-3,8-10H2
InChIKeyOKEDOEGWWYLVGQ-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.04
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

(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
2-(chloromethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 55182780
1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
CID 63388244
2-(chloromethyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 65489547
N-[[1-[(4-bromophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 55220031
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine (CID 63386874) is 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine is ClCC1CCCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine?
The InChIKey is OKEDOEGWWYLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c14-12-6-4-11(5-7-12)10-16-8-2-1-3-13(16)9-15/h4-7,13H,1-3,8-10H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine?
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine has a molecular weight of 302.64 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine is sourced from PubChem (CID 63386874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).