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

C14H20ClN — CID 83220626

IUPAC1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClN/c1-3-13-7-4-11(2)16(13)14-8-5-12(10-15)6-9-14/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3
InChIKeyZRYGQIPVNBVZRB-UHFFFAOYSA-N
MW237.77 g/mol
LogP4.19
Rot. Bonds3

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

1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine (PubChem CID 83220626) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine
PubChem CID83220626
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClN/c1-3-13-7-4-11(2)16(13)14-8-5-12(10-15)6-9-14/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3
InChIKeyZRYGQIPVNBVZRB-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine (CID 83220626) is 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1c1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine?
The InChIKey is ZRYGQIPVNBVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-3-13-7-4-11(2)16(13)14-8-5-12(10-15)6-9-14/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine?
1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine has a molecular weight of 237.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83220626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).