3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine

C14H19Cl2N — CID 106869928

IUPAC3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(CN2CCC(CCCl)C2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N/c1-11-2-3-13(14(16)8-11)10-17-7-5-12(9-17)4-6-15/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyJYVYCCBYGAQDNI-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.10
Rot. Bonds4

About 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine

3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine (PubChem CID 106869928) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
PubChem CID106869928
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(CN2CCC(CCCl)C2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N/c1-11-2-3-13(14(16)8-11)10-17-7-5-12(9-17)4-6-15/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyJYVYCCBYGAQDNI-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.10
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-chloroethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800550
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106864116
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
[1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 106865716
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
2-[1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrrolidin-3-yl]ethanol
CID 102663114
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxyethanol
CID 106869305
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine (CID 106869928) is 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine is Cc1ccc(CN2CCC(CCCl)C2)c(Cl)c1.
What is the InChIKey of 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine?
The InChIKey is JYVYCCBYGAQDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N/c1-11-2-3-13(14(16)8-11)10-17-7-5-12(9-17)4-6-15/h2-3,8,12H,4-7,9-10H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine?
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine has a molecular weight of 272.22 g/mol, XLogP of 4.10, 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-chloro-4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 106869928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).