2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide

C15H15BrClN3O — CID 76944640

IUPAC2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C15H15BrClN3O/c1-20(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)19-21/h2-8,21H,9H2,1H3,(H2,18,19)
InChIKeyPNMXBVJFLJELBE-UHFFFAOYSA-N
MW368.66 g/mol
LogP3.83
Rot. Bonds4

About 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide

2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 76944640) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID76944640
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C15H15BrClN3O/c1-20(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)19-21/h2-8,21H,9H2,1H3,(H2,18,19)
InChIKeyPNMXBVJFLJELBE-UHFFFAOYSA-N
XLogP3.83
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide (CID 76944640) is 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=NO.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is PNMXBVJFLJELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c1-20(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)19-21/h2-8,21H,9H2,1H3,(H2,18,19).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide?
2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 368.66 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76944640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).