1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine

C13H17Br2NO — CID 80691732

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
SMILESCOc1ccc(Br)cc1CN1CCC(CBr)C1
InChIInChI=1S/C13H17Br2NO/c1-17-13-3-2-12(15)6-11(13)9-16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyAJOASEFMXYZWLG-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.67
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine

1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine (PubChem CID 80691732) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
PubChem CID80691732
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
SMILESCOc1ccc(Br)cc1CN1CCC(CBr)C1
InChIInChI=1S/C13H17Br2NO/c1-17-13-3-2-12(15)6-11(13)9-16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyAJOASEFMXYZWLG-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.67
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-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
CID 114237822
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]piperidine
CID 1333767

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine (CID 80691732) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine is COc1ccc(Br)cc1CN1CCC(CBr)C1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine?
The InChIKey is AJOASEFMXYZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-17-13-3-2-12(15)6-11(13)9-16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine has a molecular weight of 363.09 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine is sourced from PubChem (CID 80691732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).