1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine

C13H17BrClNO — CID 63389605

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
SMILESCOc1ccc(CN2CCC(Cl)CC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-13-3-2-10(8-12(13)14)9-16-6-4-11(15)5-7-16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNZLCDTABUXPWSD-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.66
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine

1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine (PubChem CID 63389605) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
PubChem CID63389605
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
SMILESCOc1ccc(CN2CCC(Cl)CC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-13-3-2-10(8-12(13)14)9-16-6-4-11(15)5-7-16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNZLCDTABUXPWSD-UHFFFAOYSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
CID 82691842
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine (CID 63389605) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine is COc1ccc(CN2CCC(Cl)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine?
The InChIKey is NZLCDTABUXPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-17-13-3-2-10(8-12(13)14)9-16-6-4-11(15)5-7-16/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine has a molecular weight of 318.64 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine is sourced from PubChem (CID 63389605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).