4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine

C12H16ClNO — CID 116821052

IUPAC4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine
SMILESCC1(C)CC(Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H16ClNO/c1-12(2)7-11(8-14-12)15-10-5-3-4-9(13)6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyIPTAUHCXCVYXKZ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.86
Rot. Bonds2

About 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine

4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine (PubChem CID 116821052) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine
PubChem CID116821052
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine
SMILESCC1(C)CC(Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H16ClNO/c1-12(2)7-11(8-14-12)15-10-5-3-4-9(13)6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyIPTAUHCXCVYXKZ-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine?
The IUPAC name of 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine (CID 116821052) is 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine?
The canonical SMILES for 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine is CC1(C)CC(Oc2cccc(Cl)c2)CN1.
What is the InChIKey of 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine?
The InChIKey is IPTAUHCXCVYXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2)7-11(8-14-12)15-10-5-3-4-9(13)6-10/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine?
4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine has a molecular weight of 225.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 116821052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).