1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol

C16H25NO — CID 79038375

IUPAC1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
SMILESCc1ccc(C(O)CN2CCC(C)(C)C2)cc1C
InChIInChI=1S/C16H25NO/c1-12-5-6-14(9-13(12)2)15(18)10-17-8-7-16(3,4)11-17/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeyFJNUMZSHBIPXJV-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.07
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol

1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol (PubChem CID 79038375) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
PubChem CID79038375
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
SMILESCc1ccc(C(O)CN2CCC(C)(C)C2)cc1C
InChIInChI=1S/C16H25NO/c1-12-5-6-14(9-13(12)2)15(18)10-17-8-7-16(3,4)11-17/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeyFJNUMZSHBIPXJV-UHFFFAOYSA-N
XLogP3.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-azaspiro[4.5]decan-8-yl)-1-(3,4-dimethylphenyl)ethanol
CID 63159070
1-(2,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038082
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
2-(3,3-dimethylpyrrolidin-1-yl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 111565203
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379
1-(3,4-dimethylphenyl)-2-(2,2,6-trimethylmorpholin-4-yl)ethanol
CID 48632369
1-(3,5-dimethylphenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanol
CID 79037737
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol
CID 82215778

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol (CID 79038375) is 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol is Cc1ccc(C(O)CN2CCC(C)(C)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol?
The InChIKey is FJNUMZSHBIPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-5-6-14(9-13(12)2)15(18)10-17-8-7-16(3,4)11-17/h5-6,9,15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol?
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol has a molecular weight of 247.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol is sourced from PubChem (CID 79038375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).