2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide

C16H22BrN3O — CID 114892570

IUPAC2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide
SMILESCN(CC1CC2CCC1C2)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C16H22BrN3O/c1-20(9-12-7-10-2-3-11(12)6-10)15-5-4-13(17)8-14(15)16(18)19-21/h4-5,8,10-12,21H,2-3,6-7,9H2,1H3,(H2,18,19)
InChIKeyJYYYSZXGGJAREZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.42
Rot. Bonds4

About 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide

2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 114892570) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID114892570
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide
SMILESCN(CC1CC2CCC1C2)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C16H22BrN3O/c1-20(9-12-7-10-2-3-11(12)6-10)15-5-4-13(17)8-14(15)16(18)19-21/h4-5,8,10-12,21H,2-3,6-7,9H2,1H3,(H2,18,19)
InChIKeyJYYYSZXGGJAREZ-UHFFFAOYSA-N
XLogP3.42
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
5-bromo-2-[cyclopropyl(cyclopropylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892588
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-2-(ethylaminomethyl)-N-methylaniline
CID 63682139
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-N-methyl-2-(methylaminomethyl)aniline
CID 63683349
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136906760
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-bromo-2-fluoro-N-methylaniline
CID 107532386
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,4-dibromo-N-methylbenzamide
CID 107952430
5-bromo-N'-hydroxy-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 114892468
5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 63681580
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylaniline
CID 63687901

Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide (CID 114892570) is 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide is CN(CC1CC2CCC1C2)c1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is JYYYSZXGGJAREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-20(9-12-7-10-2-3-11(12)6-10)15-5-4-13(17)8-14(15)16(18)19-21/h4-5,8,10-12,21H,2-3,6-7,9H2,1H3,(H2,18,19).
What are the key properties of 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide?
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.28 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114892570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).