[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone

C13H18BrN3O2 — CID 104872380

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
SMILESCN1CCN(C(=O)c2cc(Br)ccc2O)C(CN)C1
InChIInChI=1S/C13H18BrN3O2/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(14)2-3-12(11)18/h2-3,6,10,18H,4-5,7-8,15H2,1H3
InChIKeyVFNIXVCOTQQVHB-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.87
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone (PubChem CID 104872380) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
PubChem CID104872380
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
SMILESCN1CCN(C(=O)c2cc(Br)ccc2O)C(CN)C1
InChIInChI=1S/C13H18BrN3O2/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(14)2-3-12(11)18/h2-3,6,10,18H,4-5,7-8,15H2,1H3
InChIKeyVFNIXVCOTQQVHB-UHFFFAOYSA-N
XLogP0.87
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
(5-bromo-2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 112802623
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940117
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone (CID 104872380) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone is CN1CCN(C(=O)c2cc(Br)ccc2O)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The InChIKey is VFNIXVCOTQQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(14)2-3-12(11)18/h2-3,6,10,18H,4-5,7-8,15H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone has a molecular weight of 328.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone is sourced from PubChem (CID 104872380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).