3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine

C16H23Cl2N — CID 91190524

IUPAC3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine
SMILESCCCCC1(c2ccc(Cl)c(Cl)c2)CN(C)CC1C
InChIInChI=1S/C16H23Cl2N/c1-4-5-8-16(11-19(3)10-12(16)2)13-6-7-14(17)15(18)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyVRBVTUUEKOMPFD-UHFFFAOYSA-N
MW300.27 g/mol
LogP5.00
Rot. Bonds4

About 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine

3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine (PubChem CID 91190524) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine.

Molecular Properties

Compound Name3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine
PubChem CID91190524
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC Name3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine
SMILESCCCCC1(c2ccc(Cl)c(Cl)c2)CN(C)CC1C
InChIInChI=1S/C16H23Cl2N/c1-4-5-8-16(11-19(3)10-12(16)2)13-6-7-14(17)15(18)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyVRBVTUUEKOMPFD-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine?
The IUPAC name of 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine (CID 91190524) is 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine.
What is the SMILES notation for 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine?
The canonical SMILES for 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine is CCCCC1(c2ccc(Cl)c(Cl)c2)CN(C)CC1C.
What is the InChIKey of 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine?
The InChIKey is VRBVTUUEKOMPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N/c1-4-5-8-16(11-19(3)10-12(16)2)13-6-7-14(17)15(18)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine?
3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine has a molecular weight of 300.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(3,4-dichlorophenyl)-1,4-dimethylpyrrolidine is sourced from PubChem (CID 91190524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).