2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol

C20H25NO3 — CID 95129075

IUPAC2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3cc(C)ccc3O)C2)c1
InChIInChI=1S/C20H25NO3/c1-14-4-6-19(22)16(10-14)13-21-9-8-15(12-21)18-11-17(23-2)5-7-20(18)24-3/h4-7,10-11,15,22H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyYVFQMWSYQHJSSR-HNNXBMFYSA-N
MW327.42 g/mol
LogP3.71
Rot. Bonds5

About 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol

2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 95129075) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID95129075
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCOc1ccc(OC)c([C@H]2CCN(Cc3cc(C)ccc3O)C2)c1
InChIInChI=1S/C20H25NO3/c1-14-4-6-19(22)16(10-14)13-21-9-8-15(12-21)18-11-17(23-2)5-7-20(18)24-3/h4-7,10-11,15,22H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyYVFQMWSYQHJSSR-HNNXBMFYSA-N
XLogP3.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
CID 95134904
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 82979879
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
[2-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-7-methylquinolin-3-yl]methanol
CID 97280768
2-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-4-methoxyphenol
CID 55217645
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980205
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
1-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975675
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol (CID 95129075) is 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol is COc1ccc(OC)c([C@H]2CCN(Cc3cc(C)ccc3O)C2)c1.
What is the InChIKey of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is YVFQMWSYQHJSSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-4-6-19(22)16(10-14)13-21-9-8-15(12-21)18-11-17(23-2)5-7-20(18)24-3/h4-7,10-11,15,22H,8-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol?
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 327.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 95129075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).