1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride

C13H16BrClN2O — CID 126781859

IUPAC1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC1CCN(C(=O)C=Cc2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16;/h1-6,11H,7-9,15H2;1H
InChIKeyJBVFFTLEHVBQCB-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.44
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride

1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 126781859) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
PubChem CID126781859
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC1CCN(C(=O)C=Cc2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16;/h1-6,11H,7-9,15H2;1H
InChIKeyJBVFFTLEHVBQCB-UHFFFAOYSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.44
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-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 121200505
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 119412734

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride (CID 126781859) is 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride is Cl.NC1CCN(C(=O)C=Cc2ccccc2Br)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is JBVFFTLEHVBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O.ClH/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16;/h1-6,11H,7-9,15H2;1H.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride?
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 331.64 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 126781859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).