4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one

C10H20N2O — CID 115235752

IUPAC4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCC1CCN(C)C1
InChIInChI=1S/C10H20N2O/c1-9(13)3-5-11-7-10-4-6-12(2)8-10/h10-11H,3-8H2,1-2H3
InChIKeyGUACLTQYMISHKL-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.51
Rot. Bonds5

About 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one

4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one (PubChem CID 115235752) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
PubChem CID115235752
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCC1CCN(C)C1
InChIInChI=1S/C10H20N2O/c1-9(13)3-5-11-7-10-4-6-12(2)8-10/h10-11H,3-8H2,1-2H3
InChIKeyGUACLTQYMISHKL-UHFFFAOYSA-N
XLogP0.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.51
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

4-(cyclobutylmethylamino)butan-2-one
CID 115235753
3-[(1-methylpiperidin-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62655429
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
N-[(1-methylpiperidin-4-yl)methyl]-4-oxopentanamide
CID 65419153
N-[(1-methylpyrrolidin-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 60854888
3-[(1-methylpiperidin-3-yl)methylamino]-N-propylpropanamide
CID 62659462
N,N-diethyl-3-[(1-methylpiperidin-3-yl)methylamino]propanamide
CID 62658117
N-[(1-methylpiperidin-3-yl)methyl]-4-oxopentanamide
CID 65419155
3-[(1-methylpiperidin-4-yl)methylamino]-N-propylpropanamide
CID 62659463
N-[(1-methylpyrrolidin-3-yl)methyl]-2-propylsulfonylethanamine
CID 106723274
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one (CID 115235752) is 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one is CC(=O)CCNCC1CCN(C)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one?
The InChIKey is GUACLTQYMISHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-9(13)3-5-11-7-10-4-6-12(2)8-10/h10-11H,3-8H2,1-2H3.
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one?
4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one has a molecular weight of 184.28 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one is sourced from PubChem (CID 115235752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).