(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone

C13H16BrNO3 — CID 107706197

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2cc(O)cc(O)c2)CCC1Br
InChIInChI=1S/C13H16BrNO3/c1-8-7-15(3-2-12(8)14)13(18)9-4-10(16)6-11(17)5-9/h4-6,8,12,16-17H,2-3,7H2,1H3
InChIKeyPUBFBLMJLPNDAX-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.34
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone (PubChem CID 107706197) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
PubChem CID107706197
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2cc(O)cc(O)c2)CCC1Br
InChIInChI=1S/C13H16BrNO3/c1-8-7-15(3-2-12(8)14)13(18)9-4-10(16)6-11(17)5-9/h4-6,8,12,16-17H,2-3,7H2,1H3
InChIKeyPUBFBLMJLPNDAX-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705169
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705273
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 114683526
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107706427
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
(3-chloropiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107705861
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(4-bromo-3-methylpiperidin-1-yl)-(furan-2-yl)methanone
CID 114683288
(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 114683538

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone (CID 107706197) is (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone is CC1CN(C(=O)c2cc(O)cc(O)c2)CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone?
The InChIKey is PUBFBLMJLPNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-7-15(3-2-12(8)14)13(18)9-4-10(16)6-11(17)5-9/h4-6,8,12,16-17H,2-3,7H2,1H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone has a molecular weight of 314.18 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 107706197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).