1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride

C15H19BrClNO — CID 12859780

IUPAC1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride
SMILESC=C(CN1CCCCC1)C(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C15H18BrNO.ClH/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(16)8-6-13;/h5-8H,1-4,9-11H2;1H
InChIKeyWVUOHLBXFCSWAM-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.10
Rot. Bonds4

About 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride

1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride (PubChem CID 12859780) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride
PubChem CID12859780
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride
SMILESC=C(CN1CCCCC1)C(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C15H18BrNO.ClH/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(16)8-6-13;/h5-8H,1-4,9-11H2;1H
InChIKeyWVUOHLBXFCSWAM-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)prop-2-enyl]piperidine
CID 53360982
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
2-(4-bromobenzoyl)prop-2-enyl acetate
CID 11482955
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
1-(4-bromophenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43219918
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride (CID 12859780) is 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride is C=C(CN1CCCCC1)C(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride?
The InChIKey is WVUOHLBXFCSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO.ClH/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(16)8-6-13;/h5-8H,1-4,9-11H2;1H.
What are the key properties of 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride?
1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride has a molecular weight of 344.68 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 12859780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).