2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine

C16H25NO — CID 117116747

IUPAC2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine
SMILESCOC(C)(C)CCc1ccc(C2CCCN2)cc1
InChIInChI=1S/C16H25NO/c1-16(2,18-3)11-10-13-6-8-14(9-7-13)15-5-4-12-17-15/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeySFLFNNOEEBPVRC-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine

2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine (PubChem CID 117116747) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine
PubChem CID117116747
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine
SMILESCOC(C)(C)CCc1ccc(C2CCCN2)cc1
InChIInChI=1S/C16H25NO/c1-16(2,18-3)11-10-13-6-8-14(9-7-13)15-5-4-12-17-15/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeySFLFNNOEEBPVRC-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-methoxy-2-methylpropyl)phenyl]pyrrolidine
CID 117116726
2-methyl-4-(4-pyrrolidin-2-ylphenyl)butan-2-ol
CID 117116746
2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane
CID 166169217
methyl 2-(4-pyrrolidin-2-ylphenyl)acetate
CID 70987357
methyl 2-[4-[(2R)-pyrrolidin-2-yl]phenyl]acetate
CID 66518883
(2R)-2-(4-benzylphenyl)pyrrolidine
CID 66519680
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 58597255
2-[4-(3-fluoropropyl)phenyl]piperidine
CID 117316921
1-[4-(3-methoxy-3-methylbutyl)phenyl]-2-methylpropan-2-amine
CID 117111980
2-(4-tert-butylphenyl)piperidine
CID 4137790
2-[4-(dimethoxymethyl)phenyl]pyrrolidine
CID 84788037

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine (CID 117116747) is 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine is COC(C)(C)CCc1ccc(C2CCCN2)cc1.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine?
The InChIKey is SFLFNNOEEBPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,18-3)11-10-13-6-8-14(9-7-13)15-5-4-12-17-15/h6-9,15,17H,4-5,10-12H2,1-3H3.
What are the key properties of 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine?
2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine is sourced from PubChem (CID 117116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).