3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine

C13H18ClNO — CID 65445936

IUPAC3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc(CCN2CCC(Cl)C2)cc1
InChIInChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15/h2-5,12H,6-10H2,1H3
InChIKeyVLXNTKWQQFKDQE-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.55
Rot. Bonds4

About 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine

3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine (PubChem CID 65445936) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
PubChem CID65445936
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc(CCN2CCC(Cl)C2)cc1
InChIInChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15/h2-5,12H,6-10H2,1H3
InChIKeyVLXNTKWQQFKDQE-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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

(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl] formate
CID 174365627
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]thiohydroxylamine
CID 123350321
1-[2-(4-methoxyphenyl)ethyl]azetidin-3-ol
CID 63282641
4-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]pyridine
CID 124591492
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775320
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920973
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The IUPAC name of 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine (CID 65445936) is 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine.
What is the SMILES notation for 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The canonical SMILES for 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine is COc1ccc(CCN2CCC(Cl)C2)cc1.
What is the InChIKey of 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The InChIKey is VLXNTKWQQFKDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-4-2-11(3-5-13)6-8-15-9-7-12(14)10-15/h2-5,12H,6-10H2,1H3.
What are the key properties of 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 65445936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).