1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine

C13H17BrClNO — CID 102965866

IUPAC1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine
SMILESCOC1CCCN(c2cc(Br)ccc2CCl)C1
InChIInChI=1S/C13H17BrClNO/c1-17-12-3-2-6-16(9-12)13-7-11(14)5-4-10(13)8-15/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyWZVYYOGXUSPPCM-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.80
Rot. Bonds3

About 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine

1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine (PubChem CID 102965866) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine
PubChem CID102965866
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine
SMILESCOC1CCCN(c2cc(Br)ccc2CCl)C1
InChIInChI=1S/C13H17BrClNO/c1-17-12-3-2-6-16(9-12)13-7-11(14)5-4-10(13)8-15/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyWZVYYOGXUSPPCM-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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

[4-bromo-2-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960035
N-[[4-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535831
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
CID 43365127
1-[5-bromo-2-(chloromethyl)phenyl]azocane
CID 43365159
1-[2-(bromomethyl)phenyl]-3-methoxypiperidine
CID 107085484
2-[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]ethanamine
CID 63782212
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
CID 107085598
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
2-[5-bromo-2-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943873
N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine
CID 64597589
[2-chloro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 114064308
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine?
The IUPAC name of 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine (CID 102965866) is 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine?
The canonical SMILES for 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine is COC1CCCN(c2cc(Br)ccc2CCl)C1.
What is the InChIKey of 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine?
The InChIKey is WZVYYOGXUSPPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-17-12-3-2-6-16(9-12)13-7-11(14)5-4-10(13)8-15/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine?
1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine has a molecular weight of 318.64 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(chloromethyl)phenyl]-3-methoxypiperidine is sourced from PubChem (CID 102965866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).