2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine

C14H19BrIN — CID 80690776

IUPAC2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
SMILESBrCCCC1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/C14H19BrIN/c15-9-1-3-14-4-2-10-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyFVQODCZSNKIRKK-UHFFFAOYSA-N
MW408.12 g/mol
LogP4.43
Rot. Bonds5

About 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine

2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine (PubChem CID 80690776) has the molecular formula C14H19BrIN and a molecular weight of 408.12 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
PubChem CID80690776
Molecular FormulaC14H19BrIN
Molecular Weight408.12 g/mol
Exact Mass406.97
IUPAC Name2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
SMILESBrCCCC1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/C14H19BrIN/c15-9-1-3-14-4-2-10-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyFVQODCZSNKIRKK-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.12
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
2-(chloromethyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 65489547
[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 90478034
1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
CID 63388244
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
3-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]propan-1-amine
CID 63762657
2-(bromomethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 80676168
1-benzyl-2-(3-iodopropyl)piperidine
CID 71648959
3-[1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467633
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
CID 114166788
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine (CID 80690776) is 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine is BrCCCC1CCCN1Cc1ccc(I)cc1.
What is the InChIKey of 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine?
The InChIKey is FVQODCZSNKIRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrIN/c15-9-1-3-14-4-2-10-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2.
What are the key properties of 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine?
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine has a molecular weight of 408.12 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine is sourced from PubChem (CID 80690776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).