3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride

C13H18BrCl3N2O — CID 23073503

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2Br)CC1.Cl.Cl
InChIInChI=1S/C13H16BrClN2O.2ClH/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(15)18)8-12(11)14;;/h2-3,8H,4-7,9H2,1H3;2*1H
InChIKeyAMKKONOAMWIENE-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.42
Rot. Bonds3

About 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride (PubChem CID 23073503) has the molecular formula C13H18BrCl3N2O and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
PubChem CID23073503
Molecular FormulaC13H18BrCl3N2O
Molecular Weight404.56 g/mol
Exact Mass401.97
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2Br)CC1.Cl.Cl
InChIInChI=1S/C13H16BrClN2O.2ClH/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(15)18)8-12(11)14;;/h2-3,8H,4-7,9H2,1H3;2*1H
InChIKeyAMKKONOAMWIENE-UHFFFAOYSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
CID 23073586
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
CID 23073542
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride (CID 23073503) is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride is CN1CCN(Cc2ccc(C(=O)Cl)cc2Br)CC1.Cl.Cl.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride?
The InChIKey is AMKKONOAMWIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O.2ClH/c1-16-4-6-17(7-5-16)9-11-3-2-10(13(15)18)8-12(11)14;;/h2-3,8H,4-7,9H2,1H3;2*1H.
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride?
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride has a molecular weight of 404.56 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride is sourced from PubChem (CID 23073503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).