1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride

C13H25ClN2O2 — CID 119650343

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride
SMILESC=CCOCCCC(=O)N1CCCC1CNC.Cl
InChIInChI=1S/C13H24N2O2.ClH/c1-3-9-17-10-5-7-13(16)15-8-4-6-12(15)11-14-2;/h3,12,14H,1,4-11H2,2H3;1H
InChIKeyHMXZSWLHTOIYBV-UHFFFAOYSA-N
MW276.81 g/mol
LogP1.60
Rot. Bonds8

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride (PubChem CID 119650343) has the molecular formula C13H25ClN2O2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride
PubChem CID119650343
Molecular FormulaC13H25ClN2O2
Molecular Weight276.81 g/mol
Exact Mass276.16
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride
SMILESC=CCOCCCC(=O)N1CCCC1CNC.Cl
InChIInChI=1S/C13H24N2O2.ClH/c1-3-9-17-10-5-7-13(16)15-8-4-6-12(15)11-14-2;/h3,12,14H,1,4-11H2,2H3;1H
InChIKeyHMXZSWLHTOIYBV-UHFFFAOYSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
1-[2-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63249502
4-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119652276
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one;hydrochloride
CID 119649266
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
4-prop-2-enoxy-1-pyrrolidin-1-ylbutan-1-one
CID 101499982
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one;hydrochloride
CID 119649777
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride (CID 119650343) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride is C=CCOCCCC(=O)N1CCCC1CNC.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride?
The InChIKey is HMXZSWLHTOIYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.ClH/c1-3-9-17-10-5-7-13(16)15-8-4-6-12(15)11-14-2;/h3,12,14H,1,4-11H2,2H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride has a molecular weight of 276.81 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one;hydrochloride is sourced from PubChem (CID 119650343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).