1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine

C15H22ClN — CID 83220397

IUPAC1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CCl)cc1C
InChIInChI=1S/C15H22ClN/c1-4-14-7-5-12(3)17(14)15-8-6-13(10-16)9-11(15)2/h6,8-9,12,14H,4-5,7,10H2,1-3H3
InChIKeyOYEYCEBAGIEBKN-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.50
Rot. Bonds3

About 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine

1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine (PubChem CID 83220397) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
PubChem CID83220397
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CCl)cc1C
InChIInChI=1S/C15H22ClN/c1-4-14-7-5-12(3)17(14)15-8-6-13(10-16)9-11(15)2/h6,8-9,12,14H,4-5,7,10H2,1-3H3
InChIKeyOYEYCEBAGIEBKN-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.50
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-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine (CID 83220397) is 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1c1ccc(CCl)cc1C.
What is the InChIKey of 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine?
The InChIKey is OYEYCEBAGIEBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-4-14-7-5-12(3)17(14)15-8-6-13(10-16)9-11(15)2/h6,8-9,12,14H,4-5,7,10H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine?
1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine has a molecular weight of 251.80 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83220397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).