1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione

C18H26N2O2 — CID 119650462

IUPAC1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN1C(=O)CCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H26N2O2/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)20-10-4-5-15(20)12-19-3/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3
InChIKeyCNAMXUZANOJBKW-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.48
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione

1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 119650462) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID119650462
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN1C(=O)CCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H26N2O2/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)20-10-4-5-15(20)12-19-3/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3
InChIKeyCNAMXUZANOJBKW-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
2-(2-methoxy-4-methylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124684857
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124596074
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione (CID 119650462) is 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione is CNCC1CCCN1C(=O)CCC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is CNAMXUZANOJBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-6-7-14(2)16(11-13)17(21)8-9-18(22)20-10-4-5-15(20)12-19-3/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 302.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119650462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).