1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione

C17H24N2O2 — CID 119632096

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1
InChIInChI=1S/C17H24N2O2/c1-2-13-5-7-14(8-6-13)16(20)9-10-17(21)19-11-3-4-15(19)12-18/h5-8,15H,2-4,9-12,18H2,1H3
InChIKeyXYRMPABWZKJPPL-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.16
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione (PubChem CID 119632096) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
PubChem CID119632096
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1
InChIInChI=1S/C17H24N2O2/c1-2-13-5-7-14(8-6-13)16(20)9-10-17(21)19-11-3-4-15(19)12-18/h5-8,15H,2-4,9-12,18H2,1H3
InChIKeyXYRMPABWZKJPPL-UHFFFAOYSA-N
XLogP2.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
CID 110619138
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
CID 119467509
1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione (CID 119632096) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione is CCc1ccc(C(=O)CCC(=O)N2CCCC2CN)cc1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione?
The InChIKey is XYRMPABWZKJPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-13-5-7-14(8-6-13)16(20)9-10-17(21)19-11-3-4-15(19)12-18/h5-8,15H,2-4,9-12,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione has a molecular weight of 288.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione is sourced from PubChem (CID 119632096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).