3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride

C13H17BrCl3NO — CID 23073586

IUPAC3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
SMILESCl.Cl.O=C(Cl)c1ccc(CN2CCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrClNO.2ClH/c14-12-8-10(13(15)17)4-5-11(12)9-16-6-2-1-3-7-16;;/h4-5,8H,1-3,6-7,9H2;2*1H
InChIKeySNNOLMZYBDIDPA-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.66
Rot. Bonds3

About 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride

3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride (PubChem CID 23073586) has the molecular formula C13H17BrCl3NO and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride.

Molecular Properties

Compound Name3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
PubChem CID23073586
Molecular FormulaC13H17BrCl3NO
Molecular Weight389.55 g/mol
Exact Mass386.96
IUPAC Name3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
SMILESCl.Cl.O=C(Cl)c1ccc(CN2CCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrClNO.2ClH/c14-12-8-10(13(15)17)4-5-11(12)9-16-6-2-1-3-7-16;;/h4-5,8H,1-3,6-7,9H2;2*1H
InChIKeySNNOLMZYBDIDPA-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride?
The IUPAC name of 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride (CID 23073586) is 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride.
What is the SMILES notation for 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride?
The canonical SMILES for 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride is Cl.Cl.O=C(Cl)c1ccc(CN2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride?
The InChIKey is SNNOLMZYBDIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO.2ClH/c14-12-8-10(13(15)17)4-5-11(12)9-16-6-2-1-3-7-16;;/h4-5,8H,1-3,6-7,9H2;2*1H.
What are the key properties of 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride?
3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride has a molecular weight of 389.55 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride is sourced from PubChem (CID 23073586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).