[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol

C16H25NO2 — CID 79028219

IUPAC[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
SMILESCc1ccc(C)c(OCCCN2CCC[C@H]2CO)c1
InChIInChI=1S/C16H25NO2/c1-13-6-7-14(2)16(11-13)19-10-4-9-17-8-3-5-15(17)12-18/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3/t15-/m0/s1
InChIKeyFIRVISMHDCUJJI-HNNXBMFYSA-N
MW263.38 g/mol
LogP2.53
Rot. Bonds6

About [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol (PubChem CID 79028219) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
PubChem CID79028219
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
SMILESCc1ccc(C)c(OCCCN2CCC[C@H]2CO)c1
InChIInChI=1S/C16H25NO2/c1-13-6-7-14(2)16(11-13)19-10-4-9-17-8-3-5-15(17)12-18/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3/t15-/m0/s1
InChIKeyFIRVISMHDCUJJI-HNNXBMFYSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
3-[1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62466933
1-[1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490979
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
[1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927215
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
3-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 111103083
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
[(2R)-1-[2-(3,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62046348
2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
CID 54464897
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol (CID 79028219) is [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol is Cc1ccc(C)c(OCCCN2CCC[C@H]2CO)c1.
What is the InChIKey of [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The InChIKey is FIRVISMHDCUJJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13-6-7-14(2)16(11-13)19-10-4-9-17-8-3-5-15(17)12-18/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol has a molecular weight of 263.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 79028219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).