1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine

C12H15BrClNO — CID 107085598

IUPAC1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
SMILESCOC1CCN(c2cc(Cl)ccc2CBr)C1
InChIInChI=1S/C12H15BrClNO/c1-16-11-4-5-15(8-11)12-6-10(14)3-2-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyRLHGFZTYURVRDK-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.46
Rot. Bonds3

About 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine

1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine (PubChem CID 107085598) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
PubChem CID107085598
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
SMILESCOC1CCN(c2cc(Cl)ccc2CBr)C1
InChIInChI=1S/C12H15BrClNO/c1-16-11-4-5-15(8-11)12-6-10(14)3-2-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyRLHGFZTYURVRDK-UHFFFAOYSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.46
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-[2-(bromomethyl)-5-chlorophenyl]-3,4-dimethylpiperidine
CID 107085230
N-[[4-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 103535869
[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methanamine
CID 63082823
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
CID 107083518
N-[[5-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 103535772
N-[[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114848126
1-[2-(bromomethyl)phenyl]-3-methoxypiperidine
CID 107085484
N-[[4-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535831
[2-(3-methoxypyrrolidin-1-yl)-4-methylphenyl]methanamine
CID 103530729
1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
CID 114846387
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
1-[5-chloro-2-(4-methoxypiperidin-1-yl)phenyl]propan-2-amine
CID 114860582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine (CID 107085598) is 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine is COC1CCN(c2cc(Cl)ccc2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine?
The InChIKey is RLHGFZTYURVRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-16-11-4-5-15(8-11)12-6-10(14)3-2-9(12)7-13/h2-3,6,11H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine?
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine has a molecular weight of 304.62 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine is sourced from PubChem (CID 107085598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).