2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one

C17H26N2O2 — CID 119541976

IUPAC2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESCNCC1CCN(C(=O)C(C)CCOc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-14(9-11-21-16-6-4-3-5-7-16)17(20)19-10-8-15(13-19)12-18-2/h3-7,14-15,18H,8-13H2,1-2H3
InChIKeyZDCZZTHRRAGMCG-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.16
Rot. Bonds7

About 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one

2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 119541976) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
PubChem CID119541976
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESCNCC1CCN(C(=O)C(C)CCOc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-14(9-11-21-16-6-4-3-5-7-16)17(20)19-10-8-15(13-19)12-18-2/h3-7,14-15,18H,8-13H2,1-2H3
InChIKeyZDCZZTHRRAGMCG-UHFFFAOYSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
CID 119540673
3-methoxy-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539844
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
2-methyl-3-(methylamino)-1-[4-(phenoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119751564
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209
2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one (CID 119541976) is 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one is CNCC1CCN(C(=O)C(C)CCOc2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is ZDCZZTHRRAGMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(9-11-21-16-6-4-3-5-7-16)17(20)19-10-8-15(13-19)12-18-2/h3-7,14-15,18H,8-13H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one?
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 119541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).