3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide

C11H15BrN2O2 — CID 171891979

IUPAC3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H15BrN2O2/c12-5-4-9(15)10(16)7-2-1-3-8(6-7)11(13)14/h1-3,6,9-10,15-16H,4-5H2,(H3,13,14)
InChIKeyJXJSQROJTNVJFJ-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.15
Rot. Bonds5

About 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide

3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide (PubChem CID 171891979) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
PubChem CID171891979
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H15BrN2O2/c12-5-4-9(15)10(16)7-2-1-3-8(6-7)11(13)14/h1-3,6,9-10,15-16H,4-5H2,(H3,13,14)
InChIKeyJXJSQROJTNVJFJ-UHFFFAOYSA-N
XLogP1.15
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171879435
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
3-(4,5-dimethylhexan-2-yl)benzenecarboximidamide
CID 142243155
3-butan-2-ylbenzenecarboximidamide
CID 129164232
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
4-bromo-1-[3-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892120
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide (CID 171891979) is 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(C(O)C(O)CCBr)c1.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide?
The InChIKey is JXJSQROJTNVJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-5-4-9(15)10(16)7-2-1-3-8(6-7)11(13)14/h1-3,6,9-10,15-16H,4-5H2,(H3,13,14).
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide?
3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide has a molecular weight of 287.16 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide is sourced from PubChem (CID 171891979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).