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

C13H17Cl2N — CID 114800668

IUPAC3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
SMILESClCCC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17Cl2N/c14-7-5-12-6-8-16(10-12)9-11-1-3-13(15)4-2-11/h1-4,12H,5-10H2
InChIKeyNKAOGBSFYDSJCL-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.79
Rot. Bonds4

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

3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine (PubChem CID 114800668) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
PubChem CID114800668
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
SMILESClCCC1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17Cl2N/c14-7-5-12-6-8-16(10-12)9-11-1-3-13(15)4-2-11/h1-4,12H,5-10H2
InChIKeyNKAOGBSFYDSJCL-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.79
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-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
3-(chloromethyl)-1-[(4-chlorophenyl)methyl]azetidine
CID 130531127
N-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512740
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
CID 106869928
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
1-[(4-chlorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83980776
1-benzyl-3-propylpyrrolidine
CID 12648211

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine (CID 114800668) is 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine is ClCCC1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine?
The InChIKey is NKAOGBSFYDSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c14-7-5-12-6-8-16(10-12)9-11-1-3-13(15)4-2-11/h1-4,12H,5-10H2.
What are the key properties of 3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine?
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine has a molecular weight of 258.19 g/mol, XLogP of 3.79, 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-[(4-chlorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 114800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).