1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine

C14H19BrClNO — CID 107080806

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C14H19BrClNO/c1-2-18-11-6-8-17(9-7-11)14-5-3-4-13(16)12(14)10-15/h3-5,11H,2,6-10H2,1H3
InChIKeyFMBFDQBZZYOFBF-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine

1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine (PubChem CID 107080806) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
PubChem CID107080806
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2cccc(Cl)c2CBr)CC1
InChIInChI=1S/C14H19BrClNO/c1-2-18-11-6-8-17(9-7-11)14-5-3-4-13(16)12(14)10-15/h3-5,11H,2,6-10H2,1H3
InChIKeyFMBFDQBZZYOFBF-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.24
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

[2-chloro-6-(4-ethoxypiperidin-1-yl)phenyl]methanol
CID 61221101
1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
CID 54989891
3-chloro-2-(4-ethoxypiperidin-1-yl)aniline
CID 61220696
1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
CID 107079569
1-[2-(bromomethyl)-3-chlorophenyl]-4-cyclopentylpiperazine
CID 107082799
1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
CID 107079656
1-[2-chloro-6-(4-methoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 43373136
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539
(1S)-1-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 78934855
2-[4-[2-(bromomethyl)-3-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079284
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine
CID 107080748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine (CID 107080806) is 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine is CCOC1CCN(c2cccc(Cl)c2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine?
The InChIKey is FMBFDQBZZYOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-2-18-11-6-8-17(9-7-11)14-5-3-4-13(16)12(14)10-15/h3-5,11H,2,6-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine?
1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine has a molecular weight of 332.67 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine is sourced from PubChem (CID 107080806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).