3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

C13H18ClNO — CID 63388374

IUPAC3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(CCl)C2)cc1
InChIInChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)9-15-7-6-12(8-14)10-15/h2-5,12H,6-10H2,1H3
InChIKeyMSWLEUUWGBAYGA-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.76
Rot. Bonds4

About 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 63388374) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
PubChem CID63388374
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(CCl)C2)cc1
InChIInChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)9-15-7-6-12(8-14)10-15/h2-5,12H,6-10H2,1H3
InChIKeyMSWLEUUWGBAYGA-UHFFFAOYSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.76
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

N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
N-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980706
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanamine
CID 15044920
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 10562587

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (CID 63388374) is 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2CCC(CCl)C2)cc1.
What is the InChIKey of 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is MSWLEUUWGBAYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)9-15-7-6-12(8-14)10-15/h2-5,12H,6-10H2,1H3.
What are the key properties of 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 63388374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).