1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine

C14H19BrClN — CID 63388244

IUPAC1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
SMILESClCCCC1CCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrClN/c15-13-7-5-12(6-8-13)11-17-10-2-4-14(17)3-1-9-16/h5-8,14H,1-4,9-11H2
InChIKeyUSBALEHKZGKNOV-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.43
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine

1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine (PubChem CID 63388244) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
PubChem CID63388244
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
SMILESClCCCC1CCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrClN/c15-13-7-5-12(6-8-13)11-17-10-2-4-14(17)3-1-9-16/h5-8,14H,1-4,9-11H2
InChIKeyUSBALEHKZGKNOV-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 ≤ 500316.67
LogP ≤ 54.43
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

1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
5-bromo-2-[2-(3-chloropropyl)pyrrolidin-1-yl]pyridine
CID 63390154
2-(3-chloropropyl)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidine
CID 63388616
3-[[2-(3-chloropropyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 102878849
3-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]propan-1-amine
CID 63762657
1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
CID 63386960
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine (CID 63388244) is 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine is ClCCCC1CCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine?
The InChIKey is USBALEHKZGKNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c15-13-7-5-12(6-8-13)11-17-10-2-4-14(17)3-1-9-16/h5-8,14H,1-4,9-11H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine?
1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine has a molecular weight of 316.67 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 1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine is sourced from PubChem (CID 63388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).