3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride

C17H26ClNO2 — CID 159432081

IUPAC3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride
SMILESCN1CCC(Oc2cccc(CC(=O)C(C)(C)C)c2)C1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)16(19)11-13-6-5-7-14(10-13)20-15-8-9-18(4)12-15;/h5-7,10,15H,8-9,11-12H2,1-4H3;1H
InChIKeySVZZQNQAPQINBY-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.35
Rot. Bonds4

About 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride

3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride (PubChem CID 159432081) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride
PubChem CID159432081
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride
SMILESCN1CCC(Oc2cccc(CC(=O)C(C)(C)C)c2)C1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)16(19)11-13-6-5-7-14(10-13)20-15-8-9-18(4)12-15;/h5-7,10,15H,8-9,11-12H2,1-4H3;1H
InChIKeySVZZQNQAPQINBY-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,2-dimethylpropyl)phenoxy]-1-methylpyrrolidine
CID 137435425
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
1-[3-(1-methylpiperidin-3-yl)oxyphenyl]propan-2-ol
CID 115005736
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
1-[4-(3-ethylphenoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 110420722
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009
2-benzyl-N-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]benzamide
CID 69193811
1-(1,4-dimethylpiperazin-2-yl)-2-(3-methoxyphenyl)ethanone
CID 79659383
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride (CID 159432081) is 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride is CN1CCC(Oc2cccc(CC(=O)C(C)(C)C)c2)C1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride?
The InChIKey is SVZZQNQAPQINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-17(2,3)16(19)11-13-6-5-7-14(10-13)20-15-8-9-18(4)12-15;/h5-7,10,15H,8-9,11-12H2,1-4H3;1H.
What are the key properties of 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride?
3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(1-methylpyrrolidin-3-yl)oxyphenyl]butan-2-one;hydrochloride is sourced from PubChem (CID 159432081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).