1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine

C13H17BrClN — CID 102784977

IUPAC1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine
SMILESCC1CCN(Cc2cccc(Br)c2)C1CCl
InChIInChI=1S/C13H17BrClN/c1-10-5-6-16(13(10)8-15)9-11-3-2-4-12(14)7-11/h2-4,7,10,13H,5-6,8-9H2,1H3
InChIKeyQJRYSUISAYDYFL-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.90
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine

1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine (PubChem CID 102784977) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine
PubChem CID102784977
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine
SMILESCC1CCN(Cc2cccc(Br)c2)C1CCl
InChIInChI=1S/C13H17BrClN/c1-10-5-6-16(13(10)8-15)9-11-3-2-4-12(14)7-11/h2-4,7,10,13H,5-6,8-9H2,1H3
InChIKeyQJRYSUISAYDYFL-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine
CID 102784644
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
5-bromo-2-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine
CID 102785132
6-[[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methyl]quinoline
CID 102784654
[3-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 102788811
1-[(3-bromophenyl)methyl]-N,2-dimethylpiperidin-4-amine
CID 54976240
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine
CID 102785540
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
2-(bromomethyl)-1-[(3,4-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 102785404
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788535

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine (CID 102784977) is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine is CC1CCN(Cc2cccc(Br)c2)C1CCl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine?
The InChIKey is QJRYSUISAYDYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-10-5-6-16(13(10)8-15)9-11-3-2-4-12(14)7-11/h2-4,7,10,13H,5-6,8-9H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine?
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine has a molecular weight of 302.64 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine is sourced from PubChem (CID 102784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).