1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one

C14H24N2O2 — CID 126786466

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=CC1CCOCC1
InChIInChI=1S/C14H24N2O2/c1-15-11-13-3-2-8-16(13)14(17)5-4-12-6-9-18-10-7-12/h4-5,12-13,15H,2-3,6-11H2,1H3
InChIKeyCKCIKWXBDOFRJB-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.18
Rot. Bonds4

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one (PubChem CID 126786466) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one
PubChem CID126786466
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one
SMILESCNCC1CCCN1C(=O)C=CC1CCOCC1
InChIInChI=1S/C14H24N2O2/c1-15-11-13-3-2-8-16(13)14(17)5-4-12-6-9-18-10-7-12/h4-5,12-13,15H,2-3,6-11H2,1H3
InChIKeyCKCIKWXBDOFRJB-UHFFFAOYSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
[2-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone;hydrochloride
CID 119261296
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
[2-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119261277
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
2-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81425480
N-cyclopentyl-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316412
N-methyl-N-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 119649940
cyclopent-3-en-1-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316381
3,3,3-trifluoro-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81484577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one (CID 126786466) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one is CNCC1CCCN1C(=O)C=CC1CCOCC1.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one?
The InChIKey is CKCIKWXBDOFRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-11-13-3-2-8-16(13)14(17)5-4-12-6-9-18-10-7-12/h4-5,12-13,15H,2-3,6-11H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 252.36 g/mol, XLogP of 1.18, 4 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]-3-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126786466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).