1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone

C12H24N2O2 — CID 109397413

IUPAC1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN(C)CCCCO)C1
InChIInChI=1S/C12H24N2O2/c1-11(16)14-7-5-12(10-14)9-13(2)6-3-4-8-15/h12,15H,3-10H2,1-2H3
InChIKeyCLVAGPUYZXFDLN-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.56
Rot. Bonds6

About 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone

1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 109397413) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID109397413
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN(C)CCCCO)C1
InChIInChI=1S/C12H24N2O2/c1-11(16)14-7-5-12(10-14)9-13(2)6-3-4-8-15/h12,15H,3-10H2,1-2H3
InChIKeyCLVAGPUYZXFDLN-UHFFFAOYSA-N
XLogP0.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.56
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-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-1-yl]ethanone
CID 66565448
1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553193
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631
3-amino-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895941
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
CID 96555506
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
1-[(3R)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidin-1-yl]ethanone
CID 96553206
1-[3-[[2-aminoethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 66565532
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
4-(methylamino)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895901
2-[[(3R)-1-acetylpyrrolidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96553143

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone (CID 109397413) is 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CN(C)CCCCO)C1.
What is the InChIKey of 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CLVAGPUYZXFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(16)14-7-5-12(10-14)9-13(2)6-3-4-8-15/h12,15H,3-10H2,1-2H3.
What are the key properties of 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 228.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 109397413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).