1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C18H28N2O2 — CID 124612722

IUPAC1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCNC[C@@H]1CCN(C(=O)COc2cc(C)ccc2C(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-13(2)16-6-5-14(3)9-17(16)22-12-18(21)20-8-7-15(11-20)10-19-4/h5-6,9,13,15,19H,7-8,10-12H2,1-4H3/t15-/m0/s1
InChIKeyHPXKWDIDMSSBPE-HNNXBMFYSA-N
MW304.43 g/mol
LogP2.57
Rot. Bonds6

About 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 124612722) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID124612722
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCNC[C@@H]1CCN(C(=O)COc2cc(C)ccc2C(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-13(2)16-6-5-14(3)9-17(16)22-12-18(21)20-8-7-15(11-20)10-19-4/h5-6,9,13,15,19H,7-8,10-12H2,1-4H3/t15-/m0/s1
InChIKeyHPXKWDIDMSSBPE-HNNXBMFYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119577423
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 124612722) is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is CNC[C@@H]1CCN(C(=O)COc2cc(C)ccc2C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is HPXKWDIDMSSBPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)16-6-5-14(3)9-17(16)22-12-18(21)20-8-7-15(11-20)10-19-4/h5-6,9,13,15,19H,7-8,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 304.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 124612722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).