1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one

C16H21BrN2O — CID 126791893

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O/c1-12(18)14-6-4-10-19(11-14)16(20)9-8-13-5-2-3-7-15(13)17/h2-3,5,7-9,12,14H,4,6,10-11,18H2,1H3
InChIKeyMCIDXQMHCSXPHR-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.05
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one (PubChem CID 126791893) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
PubChem CID126791893
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O/c1-12(18)14-6-4-10-19(11-14)16(20)9-8-13-5-2-3-7-15(13)17/h2-3,5,7-9,12,14H,4,6,10-11,18H2,1H3
InChIKeyMCIDXQMHCSXPHR-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.05
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-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 126779933
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
CID 124592419
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18170780
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one (CID 126791893) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one is CC(N)C1CCCN(C(=O)C=Cc2ccccc2Br)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one?
The InChIKey is MCIDXQMHCSXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12(18)14-6-4-10-19(11-14)16(20)9-8-13-5-2-3-7-15(13)17/h2-3,5,7-9,12,14H,4,6,10-11,18H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one has a molecular weight of 337.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 126791893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).