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

C12H15BrClN — CID 63388042

IUPAC1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
SMILESClCC1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c13-11-4-1-3-10(7-11)9-15-6-2-5-12(15)8-14/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyWLYFUMCTLWNKIL-UHFFFAOYSA-N
MW288.62 g/mol
LogP3.65
Rot. Bonds3

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

1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine (PubChem CID 63388042) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
PubChem CID63388042
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
SMILESClCC1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H15BrClN/c13-11-4-1-3-10(7-11)9-15-6-2-5-12(15)8-14/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyWLYFUMCTLWNKIL-UHFFFAOYSA-N
XLogP3.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 53.65
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

[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
CID 63386960
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
1-[(3-bromophenyl)methyl]-2-(2-chloropropyl)piperidine
CID 112747997
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
2-(chloromethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 63386922
2-(chloromethyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 65489547
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-3-methylpyrrolidine
CID 102784977
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543724
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine (CID 63388042) is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine is ClCC1CCCN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine?
The InChIKey is WLYFUMCTLWNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c13-11-4-1-3-10(7-11)9-15-6-2-5-12(15)8-14/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine?
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine has a molecular weight of 288.62 g/mol, XLogP of 3.65, 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)pyrrolidine is sourced from PubChem (CID 63388042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).