[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol

C28H33NO2 — CID 54560286

IUPAC[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol
SMILESCc1ccc(C)c(CCC2CCC(C(O)c3ccc(OCc4ccccc4)cc3)N2)c1
InChIInChI=1S/C28H33NO2/c1-20-8-9-21(2)24(18-20)10-13-25-14-17-27(29-25)28(30)23-11-15-26(16-12-23)31-19-22-6-4-3-5-7-22/h3-9,11-12,15-16,18,25,27-30H,10,13-14,17,19H2,1-2H3
InChIKeyZQBHZOOHANPEDA-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.67
Rot. Bonds8

About [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol

[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol (PubChem CID 54560286) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol.

Molecular Properties

Compound Name[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol
PubChem CID54560286
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol
SMILESCc1ccc(C)c(CCC2CCC(C(O)c3ccc(OCc4ccccc4)cc3)N2)c1
InChIInChI=1S/C28H33NO2/c1-20-8-9-21(2)24(18-20)10-13-25-14-17-27(29-25)28(30)23-11-15-26(16-12-23)31-19-22-6-4-3-5-7-22/h3-9,11-12,15-16,18,25,27-30H,10,13-14,17,19H2,1-2H3
InChIKeyZQBHZOOHANPEDA-UHFFFAOYSA-N
XLogP5.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(2-phenylethyl)pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol
CID 139823105
(S)-(3-phenylmethoxyphenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 150322644
(3-phenylmethoxyphenyl)-(6-propylpiperidin-2-yl)methanol
CID 138481027
(S)-[(2S)-oxiran-2-yl]-(4-phenylmethoxyphenyl)methanol
CID 11172882
2-(2,5-dimethylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 46769353
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol;ethane
CID 145365424
cyclopropyl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 6482546
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
CID 110185128
[1-hydroxy-1-[4-[(3-methylphenyl)methoxy]phenyl]propan-2-yl]azanium chloride
CID 110184490
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol
CID 130406647

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol?
The IUPAC name of [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol (CID 54560286) is [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol.
What is the SMILES notation for [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol?
The canonical SMILES for [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol is Cc1ccc(C)c(CCC2CCC(C(O)c3ccc(OCc4ccccc4)cc3)N2)c1.
What is the InChIKey of [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol?
The InChIKey is ZQBHZOOHANPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-20-8-9-21(2)24(18-20)10-13-25-14-17-27(29-25)28(30)23-11-15-26(16-12-23)31-19-22-6-4-3-5-7-22/h3-9,11-12,15-16,18,25,27-30H,10,13-14,17,19H2,1-2H3.
What are the key properties of [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol?
[5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol has a molecular weight of 415.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]-(4-phenylmethoxyphenyl)methanol is sourced from PubChem (CID 54560286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).