3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine

C13H18ClNO — CID 84800053

IUPAC3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(C)ccc(CC2CCNC2)c1Cl
InChIInChI=1S/C13H18ClNO/c1-9-3-4-11(12(14)13(9)16-2)7-10-5-6-15-8-10/h3-4,10,15H,5-8H2,1-2H3
InChIKeySZBKXCKMAYOSMW-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.81
Rot. Bonds3

About 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine

3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine (PubChem CID 84800053) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine
PubChem CID84800053
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine
SMILESCOc1c(C)ccc(CC2CCNC2)c1Cl
InChIInChI=1S/C13H18ClNO/c1-9-3-4-11(12(14)13(9)16-2)7-10-5-6-15-8-10/h3-4,10,15H,5-8H2,1-2H3
InChIKeySZBKXCKMAYOSMW-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-3-methyl-6-(pyrrolidin-3-ylmethyl)phenol
CID 84790581
4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidine
CID 117427876
3-[(4-chloro-2-methylphenyl)methyl]pyrrolidine
CID 83688595
4-[(6-chloro-2-methoxy-3-methylphenyl)methyl]piperidine
CID 117387720
3-[(2-chloro-5-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 84802168
3-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 84802159
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812866
3-[(3-bromo-2-methoxyphenyl)methyl]pyrrolidine
CID 84808890
4-[(3-chloro-2-methoxy-6-methylphenyl)methyl]piperidine
CID 117387735
3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrrolidine
CID 84791855
7-methoxy-4-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84631561
3-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 84783122

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine (CID 84800053) is 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine is COc1c(C)ccc(CC2CCNC2)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine?
The InChIKey is SZBKXCKMAYOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-3-4-11(12(14)13(9)16-2)7-10-5-6-15-8-10/h3-4,10,15H,5-8H2,1-2H3.
What are the key properties of 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine?
3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-methoxy-4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84800053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).