3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine

C15H22ClN — CID 114800550

IUPAC3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C)c(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C15H22ClN/c1-12-3-4-13(2)15(9-12)11-17-8-6-14(10-17)5-7-16/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyBKGAEDQASZKQTJ-UHFFFAOYSA-N
MW251.80 g/mol
LogP3.75
Rot. Bonds4

About 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine

3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine (PubChem CID 114800550) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
PubChem CID114800550
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C)c(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C15H22ClN/c1-12-3-4-13(2)15(9-12)11-17-8-6-14(10-17)5-7-16/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyBKGAEDQASZKQTJ-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
CID 106869928
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62591476
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-amine
CID 24904821
1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64858807
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine (CID 114800550) is 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine is Cc1ccc(C)c(CN2CCC(CCCl)C2)c1.
What is the InChIKey of 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine?
The InChIKey is BKGAEDQASZKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-12-3-4-13(2)15(9-12)11-17-8-6-14(10-17)5-7-16/h3-4,9,14H,5-8,10-11H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine?
3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine has a molecular weight of 251.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 114800550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).