3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine

C18H20ClNO — CID 5012112

IUPAC3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(Cl)cc1C1NCCC1Cc1ccccc1
InChIInChI=1S/C18H20ClNO/c1-21-17-8-7-15(19)12-16(17)18-14(9-10-20-18)11-13-5-3-2-4-6-13/h2-8,12,14,18,20H,9-11H2,1H3
InChIKeyCPKMIHFQJJLFRU-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.24
Rot. Bonds4

About 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine

3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine (PubChem CID 5012112) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine
PubChem CID5012112
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(Cl)cc1C1NCCC1Cc1ccccc1
InChIInChI=1S/C18H20ClNO/c1-21-17-8-7-15(19)12-16(17)18-14(9-10-20-18)11-13-5-3-2-4-6-13/h2-8,12,14,18,20H,9-11H2,1H3
InChIKeyCPKMIHFQJJLFRU-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-benzyl-2-ethylpyrrolidine
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1-[2-(5-chloro-2-methoxyphenyl)cyclobutyl]-N-methylmethanamine
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2-(5-chloro-2-methoxyphenyl)oxirane
CID 82075180
N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine?
The IUPAC name of 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine (CID 5012112) is 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine.
What is the SMILES notation for 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine?
The canonical SMILES for 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine is COc1ccc(Cl)cc1C1NCCC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine?
The InChIKey is CPKMIHFQJJLFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-21-17-8-7-15(19)12-16(17)18-14(9-10-20-18)11-13-5-3-2-4-6-13/h2-8,12,14,18,20H,9-11H2,1H3.
What are the key properties of 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine?
3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine has a molecular weight of 301.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(5-chloro-2-methoxyphenyl)pyrrolidine is sourced from PubChem (CID 5012112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).