1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine

C18H20ClN — CID 62131581

IUPAC1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine
SMILESCc1cc(N2CCC(c3ccccc3)C2)ccc1CCl
InChIInChI=1S/C18H20ClN/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyBCDAPIYRTYFVQJ-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.73
Rot. Bonds3

About 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine

1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine (PubChem CID 62131581) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine
PubChem CID62131581
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine
SMILESCc1cc(N2CCC(c3ccccc3)C2)ccc1CCl
InChIInChI=1S/C18H20ClN/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyBCDAPIYRTYFVQJ-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine (CID 62131581) is 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine is Cc1cc(N2CCC(c3ccccc3)C2)ccc1CCl.
What is the InChIKey of 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine?
The InChIKey is BCDAPIYRTYFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine?
1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine has a molecular weight of 285.82 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-methylphenyl]-3-phenylpyrrolidine is sourced from PubChem (CID 62131581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).