1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one

C9H16N2O — CID 115316297

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CNC
InChIInChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-8(11)7-10-2/h3,8,10H,1,4-7H2,2H3
InChIKeyWLWDBRNWDCHRFP-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.38
Rot. Bonds3

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 115316297) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID115316297
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CNC
InChIInChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-8(11)7-10-2/h3,8,10H,1,4-7H2,2H3
InChIKeyWLWDBRNWDCHRFP-UHFFFAOYSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 63249341
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
2-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81425480
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one
CID 126786466
2-(1-prop-2-enoylpiperidin-2-yl)ethyl acetate
CID 157364720
1-[2-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63249502
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride
CID 119650343

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 115316297) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1CNC.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WLWDBRNWDCHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-9(12)11-6-4-5-8(11)7-10-2/h3,8,10H,1,4-7H2,2H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 115316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).