1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine

C13H17BrClNO — CID 63388236

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
SMILESCOc1ccc(CN2CCC(CCl)C2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-13-3-2-10(6-12(13)14)8-16-5-4-11(7-15)9-16/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeySRZKJZQXDHCKEO-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.52
Rot. Bonds4

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine (PubChem CID 63388236) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
PubChem CID63388236
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
SMILESCOc1ccc(CN2CCC(CCl)C2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-13-3-2-10(6-12(13)14)8-16-5-4-11(7-15)9-16/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeySRZKJZQXDHCKEO-UHFFFAOYSA-N
XLogP3.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.52
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]-3-propylpyrrolidine
CID 112695958
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
CID 82691842
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine (CID 63388236) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine is COc1ccc(CN2CCC(CCl)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine?
The InChIKey is SRZKJZQXDHCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-17-13-3-2-10(6-12(13)14)8-16-5-4-11(7-15)9-16/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine has a molecular weight of 318.64 g/mol, XLogP of 3.52, 4 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]-3-(chloromethyl)pyrrolidine is sourced from PubChem (CID 63388236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).