3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine

C15H22ClNO — CID 66892676

IUPAC3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1cc(C)c(Cl)c(C)c1)C1CCNC1
InChIInChI=1S/C15H22ClNO/c1-4-14(12-5-6-17-9-12)18-13-7-10(2)15(16)11(3)8-13/h7-8,12,14,17H,4-6,9H2,1-3H3/t12?,14-/m0/s1
InChIKeyRUIBAQXYAJWXRR-PYMCNQPYSA-N
MW267.80 g/mol
LogP3.72
Rot. Bonds4

About 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine

3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine (PubChem CID 66892676) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine
PubChem CID66892676
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1cc(C)c(Cl)c(C)c1)C1CCNC1
InChIInChI=1S/C15H22ClNO/c1-4-14(12-5-6-17-9-12)18-13-7-10(2)15(16)11(3)8-13/h7-8,12,14,17H,4-6,9H2,1-3H3/t12?,14-/m0/s1
InChIKeyRUIBAQXYAJWXRR-PYMCNQPYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine?
The IUPAC name of 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine (CID 66892676) is 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine is CC[C@H](Oc1cc(C)c(Cl)c(C)c1)C1CCNC1.
What is the InChIKey of 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine?
The InChIKey is RUIBAQXYAJWXRR-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-4-14(12-5-6-17-9-12)18-13-7-10(2)15(16)11(3)8-13/h7-8,12,14,17H,4-6,9H2,1-3H3/t12?,14-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine?
3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine has a molecular weight of 267.80 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66892676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).