(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine

C17H27NO3 — CID 178136967

IUPAC(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine
SMILESCCCOCc1cc(OC)c(C[C@@H]2CCCN2)cc1OC
InChIInChI=1S/C17H27NO3/c1-4-8-21-12-14-11-16(19-2)13(10-17(14)20-3)9-15-6-5-7-18-15/h10-11,15,18H,4-9,12H2,1-3H3/t15-/m0/s1
InChIKeyGYBSFEUGZZNGJD-HNNXBMFYSA-N
MW293.41 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine

(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine (PubChem CID 178136967) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine
PubChem CID178136967
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine
SMILESCCCOCc1cc(OC)c(C[C@@H]2CCCN2)cc1OC
InChIInChI=1S/C17H27NO3/c1-4-8-21-12-14-11-16(19-2)13(10-17(14)20-3)9-15-6-5-7-18-15/h10-11,15,18H,4-9,12H2,1-3H3/t15-/m0/s1
InChIKeyGYBSFEUGZZNGJD-HNNXBMFYSA-N
XLogP2.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(difluoromethyl)-2,5-dimethoxyphenyl]methyl]piperidine
CID 117459511
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413167
4-methoxy-2,3-dimethyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117343303
2-[(2,4-dimethoxyphenyl)methyl]piperidine
CID 62800646
5-bromo-4-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117460798
2-[[5-(difluoromethyl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117459514
2-[(5-ethyl-2,3-dimethoxyphenyl)methyl]pyrrolidine
CID 117377118
2-[(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]pyrrolidine
CID 117494580
2-methoxy-4-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316526
2-[[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117451779
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pyrrolidine
CID 104687990
2-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperidine
CID 117455554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine (CID 178136967) is (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine is CCCOCc1cc(OC)c(C[C@@H]2CCCN2)cc1OC.
What is the InChIKey of (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine?
The InChIKey is GYBSFEUGZZNGJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-8-21-12-14-11-16(19-2)13(10-17(14)20-3)9-15-6-5-7-18-15/h10-11,15,18H,4-9,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine?
(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine has a molecular weight of 293.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 178136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).