4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride

C14H29Cl2N3O — CID 119892528

IUPAC4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCC(CN2CCCC2)C1.Cl.Cl
InChIInChI=1S/C14H27N3O.2ClH/c1-15-7-4-5-14(18)17-10-6-13(12-17)11-16-8-2-3-9-16;;/h13,15H,2-12H2,1H3;2*1H
InChIKeyLYRYYOABYXGQFW-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.77
Rot. Bonds6

About 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride

4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119892528) has the molecular formula C14H29Cl2N3O and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119892528
Molecular FormulaC14H29Cl2N3O
Molecular Weight326.31 g/mol
Exact Mass325.17
IUPAC Name4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCC(CN2CCCC2)C1.Cl.Cl
InChIInChI=1S/C14H27N3O.2ClH/c1-15-7-4-5-14(18)17-10-6-13(12-17)11-16-8-2-3-9-16;;/h13,15H,2-12H2,1H3;2*1H
InChIKeyLYRYYOABYXGQFW-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
4-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 60841501
4-(methylamino)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895901
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514
1-[4-(methylamino)butanoyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 119763223
1-(3-hydroxy-4-methylpiperidin-1-yl)-4-(methylamino)butan-1-one
CID 102957222
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119743484
1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119671954
2-methyl-3-(methylamino)-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 119894722
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 114797505

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride (CID 119892528) is 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride is CNCCCC(=O)N1CCC(CN2CCCC2)C1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is LYRYYOABYXGQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.2ClH/c1-15-7-4-5-14(18)17-10-6-13(12-17)11-16-8-2-3-9-16;;/h13,15H,2-12H2,1H3;2*1H.
What are the key properties of 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride?
4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 326.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).