1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

C15H20N2O — CID 126781123

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C=CC(=O)N1CCC(CN)C1
InChIInChI=1S/C15H20N2O/c1-12-4-2-3-5-14(12)6-7-15(18)17-9-8-13(10-16)11-17/h2-7,13H,8-11,16H2,1H3
InChIKeyZBQPSVLDCOHHOX-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.82
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 126781123) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID126781123
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C=CC(=O)N1CCC(CN)C1
InChIInChI=1S/C15H20N2O/c1-12-4-2-3-5-14(12)6-7-15(18)17-9-8-13(10-16)11-17/h2-7,13H,8-11,16H2,1H3
InChIKeyZBQPSVLDCOHHOX-UHFFFAOYSA-N
XLogP1.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.82
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-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 121200505

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 126781123) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C=CC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is ZBQPSVLDCOHHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-4-2-3-5-14(12)6-7-15(18)17-9-8-13(10-16)11-17/h2-7,13H,8-11,16H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 126781123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).