3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine

C15H22ClNO2 — CID 114800709

IUPAC3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(CCCl)C2)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-18-14-4-3-13(9-15(14)19-2)11-17-8-6-12(10-17)5-7-16/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyHEJXSFXRZSQAPS-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.15
Rot. Bonds6

About 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine

3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine (PubChem CID 114800709) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
PubChem CID114800709
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCC(CCCl)C2)cc1OC
InChIInChI=1S/C15H22ClNO2/c1-18-14-4-3-13(9-15(14)19-2)11-17-8-6-12(10-17)5-7-16/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyHEJXSFXRZSQAPS-UHFFFAOYSA-N
XLogP3.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
1-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263935
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
2-[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797239
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine (CID 114800709) is 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2CCC(CCCl)C2)cc1OC.
What is the InChIKey of 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine?
The InChIKey is HEJXSFXRZSQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-18-14-4-3-13(9-15(14)19-2)11-17-8-6-12(10-17)5-7-16/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine?
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine has a molecular weight of 283.80 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 114800709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).