3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine

C16H25NO — CID 137435425

IUPAC3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine
SMILESCN1CCC(Oc2cccc(CC(C)(C)C)c2)C1
InChIInChI=1S/C16H25NO/c1-16(2,3)11-13-6-5-7-14(10-13)18-15-8-9-17(4)12-15/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyKKBSWCUZZSMONC-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.36
Rot. Bonds3

About 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine

3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine (PubChem CID 137435425) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine
PubChem CID137435425
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine
SMILESCN1CCC(Oc2cccc(CC(C)(C)C)c2)C1
InChIInChI=1S/C16H25NO/c1-16(2,3)11-13-6-5-7-14(10-13)18-15-8-9-17(4)12-15/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyKKBSWCUZZSMONC-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride
CID 159432081
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
1-[3-(1-methylpiperidin-3-yl)oxyphenyl]propan-2-ol
CID 115005736
[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methanamine
CID 117052585
1-[4-(3-ethylphenoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 110420722
1-methyl-4-[3-(piperidin-3-ylmethyl)phenoxy]piperidine
CID 117466208
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
4-(3-ethylphenoxy)-1-methyl-2-propylpyrrolidine
CID 71013069
3-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 117045727
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
2,7-bis[[(3S)-1-methylpyrrolidin-3-yl]oxy]fluoren-9-one
CID 11406297
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]methanamine
CID 68709089

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine?
The IUPAC name of 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine (CID 137435425) is 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine.
What is the SMILES notation for 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine?
The canonical SMILES for 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine is CN1CCC(Oc2cccc(CC(C)(C)C)c2)C1.
What is the InChIKey of 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine?
The InChIKey is KKBSWCUZZSMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)11-13-6-5-7-14(10-13)18-15-8-9-17(4)12-15/h5-7,10,15H,8-9,11-12H2,1-4H3.
What are the key properties of 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine?
3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine is sourced from PubChem (CID 137435425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).