5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide

C13H18BrN3O — CID 114892852

IUPAC5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCC(CO)CC1
InChIInChI=1S/C13H18BrN3O/c14-10-1-2-12(11(7-10)13(15)16)17-5-3-9(8-18)4-6-17/h1-2,7,9,18H,3-6,8H2,(H3,15,16)
InChIKeyYKJITESTUZLMJJ-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.94
Rot. Bonds3

About 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide

5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 114892852) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID114892852
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCC(CO)CC1
InChIInChI=1S/C13H18BrN3O/c14-10-1-2-12(11(7-10)13(15)16)17-5-3-9(8-18)4-6-17/h1-2,7,9,18H,3-6,8H2,(H3,15,16)
InChIKeyYKJITESTUZLMJJ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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

5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 114892880
5-bromo-2-(4,4-diethylpiperidin-1-yl)benzenecarboximidamide
CID 114893031
2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
CID 114893032
3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 114893045
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
5-bromo-2-(2,2,6-trimethylmorpholin-4-yl)benzenecarboximidamide
CID 114892979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide (CID 114892852) is 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N1CCC(CO)CC1.
What is the InChIKey of 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is YKJITESTUZLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-1-2-12(11(7-10)13(15)16)17-5-3-9(8-18)4-6-17/h1-2,7,9,18H,3-6,8H2,(H3,15,16).
What are the key properties of 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide?
5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 114892852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).