2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide

C17H19Br2NO — CID 22282232

IUPAC2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
SMILESBr.CCCCc1ccc(C(=O)C(Br)c2ccncc2)cc1
InChIInChI=1S/C17H18BrNO.BrH/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14;/h5-12,16H,2-4H2,1H3;1H
InChIKeyNDFZWBPDBAPZTP-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.32
Rot. Bonds6

About 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide

2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide (PubChem CID 22282232) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
PubChem CID22282232
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
SMILESBr.CCCCc1ccc(C(=O)C(Br)c2ccncc2)cc1
InChIInChI=1S/C17H18BrNO.BrH/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14;/h5-12,16H,2-4H2,1H3;1H
InChIKeyNDFZWBPDBAPZTP-UHFFFAOYSA-N
XLogP5.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
2-bromo-2-(4-butylphenyl)acetic acid
CID 122539824
2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282327
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
2-(4-butylphenyl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 60521938
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2-bromo-1-(2-methylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 11303227
N-[(4-butylphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43491200
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide (CID 22282232) is 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide is Br.CCCCc1ccc(C(=O)C(Br)c2ccncc2)cc1.
What is the InChIKey of 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The InChIKey is NDFZWBPDBAPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO.BrH/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14;/h5-12,16H,2-4H2,1H3;1H.
What are the key properties of 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide has a molecular weight of 413.15 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide is sourced from PubChem (CID 22282232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).