1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine

C15H21Cl2N — CID 114846776

IUPAC1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine
SMILESCCC1(CC)CCN(c2cc(Cl)ccc2CCl)C1
InChIInChI=1S/C15H21Cl2N/c1-3-15(4-2)7-8-18(11-15)14-9-13(17)6-5-12(14)10-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyXGSAFSNURIFCIQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP5.10
Rot. Bonds4

About 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine

1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine (PubChem CID 114846776) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine.

Molecular Properties

Compound Name1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine
PubChem CID114846776
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine
SMILESCCC1(CC)CCN(c2cc(Cl)ccc2CCl)C1
InChIInChI=1S/C15H21Cl2N/c1-3-15(4-2)7-8-18(11-15)14-9-13(17)6-5-12(14)10-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyXGSAFSNURIFCIQ-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine?
The IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine (CID 114846776) is 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine.
What is the SMILES notation for 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine?
The canonical SMILES for 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine is CCC1(CC)CCN(c2cc(Cl)ccc2CCl)C1.
What is the InChIKey of 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine?
The InChIKey is XGSAFSNURIFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-3-15(4-2)7-8-18(11-15)14-9-13(17)6-5-12(14)10-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine?
1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine has a molecular weight of 286.25 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine is sourced from PubChem (CID 114846776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).