1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one

C12H22N2O — CID 119651767

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CCCC1CNC
InChIInChI=1S/C12H22N2O/c1-3-4-5-8-12(15)14-9-6-7-11(14)10-13-2/h3,11,13H,1,4-10H2,2H3
InChIKeyKRSYVUJAHRZHHO-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one

1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one (PubChem CID 119651767) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
PubChem CID119651767
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CCCC1CNC
InChIInChI=1S/C12H22N2O/c1-3-4-5-8-12(15)14-9-6-7-11(14)10-13-2/h3,11,13H,1,4-10H2,2H3
InChIKeyKRSYVUJAHRZHHO-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63249502
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride
CID 119650343
4-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119652276
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
1-[2-(methylaminomethyl)piperidin-1-yl]hept-6-yn-1-one
CID 114028615
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-(1-hept-6-enylpyrrolidin-2-yl)-N-methylmethanamine
CID 107008070
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one;hydrochloride
CID 119649266
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one (CID 119651767) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one is C=CCCCC(=O)N1CCCC1CNC.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one?
The InChIKey is KRSYVUJAHRZHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-5-8-12(15)14-9-6-7-11(14)10-13-2/h3,11,13H,1,4-10H2,2H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.55, 6 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]hex-5-en-1-one is sourced from PubChem (CID 119651767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).