2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide

C13H18BrN3O — CID 114883654

IUPAC2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N1CCCCC1CO
InChIInChI=1S/C13H18BrN3O/c14-10-5-3-6-11(12(10)13(15)16)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H3,15,16)
InChIKeyXNDBRKUWLWIJLY-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.08
Rot. Bonds3

About 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide

2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 114883654) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID114883654
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N1CCCCC1CO
InChIInChI=1S/C13H18BrN3O/c14-10-5-3-6-11(12(10)13(15)16)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H3,15,16)
InChIKeyXNDBRKUWLWIJLY-UHFFFAOYSA-N
XLogP2.08
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 113385847
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 116634940
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-[2-(hydroxymethyl)piperidin-1-yl]-4-methoxybenzenecarboximidamide
CID 81303122
2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114883859
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
CID 114880101
4-[2-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboximidamide
CID 62924925
6-[2-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboximidamide
CID 61406687
3-bromo-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 83055859
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide (CID 114883654) is 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N1CCCCC1CO.
What is the InChIKey of 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is XNDBRKUWLWIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-5-3-6-11(12(10)13(15)16)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H3,15,16).
What are the key properties of 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 114883654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).